From 3dc67bdddf1b863ef75239f5dec357bcc067be79 Mon Sep 17 00:00:00 2001 From: demonic-daisy Date: Fri, 13 Oct 2023 11:15:05 +0200 Subject: [PATCH 01/11] sandwich potential somehow works for optimizations. next: it doesnt work for aISS. --- src/constrain_param.f90 | 25 ++++++++++++++++++++- src/sphereparam.f90 | 49 ++++++++++++++++++++++++++++++++++++++++- 2 files changed, 72 insertions(+), 2 deletions(-) diff --git a/src/constrain_param.f90 b/src/constrain_param.f90 index db314be58..d2b9abada 100644 --- a/src/constrain_param.f90 +++ b/src/constrain_param.f90 @@ -1016,7 +1016,7 @@ subroutine set_wall(env,key,val,nat,at,idMap,xyz) enddo call set_sphere_radius(radius,center,nlist,list) endif - write(env%unit,'("spherical wallpotenial with radius",'//& + write(env%unit,'("spherical wallpotential with radius",'//& '1x,f12.7,1x,"Å")') radius*autoaa case('ellipsoid') @@ -1069,6 +1069,29 @@ subroutine set_wall(env,key,val,nat,at,idMap,xyz) write(env%unit,'("ellipsoidal wallpotenial with radii",'//& '3(1x,f12.7,1x,"Å"))') radii*autoaa + case('sandwich') + if (narg.lt.1) then + call env%warning("Not enough arguments to set up sandwich walls",source) + return + endif + ! part 1: get the sandwich distance + wpot%sandwich = .true. + set%do_cma_trafo = .true. + center = 0.0_wp + if (trim(argv(1)).eq.'auto') then + radius=maxval(xyz(3,:))-minval(xyz(3,:)) !no need to set $cma in xcontrol, done automatically + else + if (getValue(env,trim(argv(1)),ddum)) then + radius = ddum !in Bohr!!! + else + ! warning already generated by get_value + return ! something went wrong + endif + endif + call set_sphere_radius(radius,center) + write(env%unit,'("sandwich wallpotential with distance + 8A safety buffer",'//& + '1x,f12.7,1x,"Å")') radius*autoaa+8.0_wp !4A per side safety buffer + end select end subroutine set_wall diff --git a/src/sphereparam.f90 b/src/sphereparam.f90 index 448ebd29c..abcd499a9 100644 --- a/src/sphereparam.f90 +++ b/src/sphereparam.f90 @@ -53,6 +53,7 @@ module xtb_sphereparam integer,allocatable :: list(:) real(wp) :: radius(3) = 0.0_wp real(wp) :: center(3) = 0.0_wp + logical :: sandwich = .false. end type tb_wall integer :: number_walls @@ -438,7 +439,50 @@ subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& gfix(:,i) = gfix(:,i) + kB*temp * alpha*expterm*fermi * (r*w)/(dist+1.0e-14_wp) enddo -end subroutine logfermi_cavity_all +end subroutine logfermi_cavity_all + +subroutine logfermi_cavity_sandwich(nat,at,xyz,temp,alpha,center,radius,& + & efix,gfix) + use xtb_mctc_constants, only : kB + use xtb_mctc_convert, only : autoaa + implicit none + integer, intent(in) :: nat + integer, intent(in) :: at(nat) + real(wp),intent(in) :: xyz(3,nat) + + real(wp),intent(in) :: temp ! temperature + real(wp),intent(in) :: alpha ! potential steepness + real(wp),intent(in) :: center(3) ! aufpunkt of wall potential + real(wp),intent(in) :: radius(3) ! distance of sandwiches in Angstroem + + integer :: i + real(wp) :: r1,r2,R0,expterm1,expterm2,fermi1,fermi2,efix1,efix2,gfix1(3,nat),gfix2(3,nat) + + real(wp),intent(inout) :: efix + real(wp),intent(inout) :: gfix(3,nat) + + efix1=0 + efix2=0 + gfix1=0 + gfix2=0 + R0 = minval(radius)/2+(4.0_wp/autoaa) !4.0A buffer + + do i = 1, nat + r1 = (xyz(3,i) - R0 ) + r2 = (xyz(3,i) + R0 ) + expterm1 = exp(alpha*r1) + expterm2 = exp(alpha*r2) + fermi1 = 1.0_wp/(1.0_wp+expterm1) + fermi2 = 1.0_wp/(1.0_wp+expterm2) + efix1 = efix1 + kB*temp * log( 1.0_wp+expterm1 ) + efix2 = efix2 + kB*temp * log( 1.0_wp+expterm2 ) + efix=efix1+efix2 + gfix1(:,i) = gfix1(:,i) + kB*temp * alpha*expterm1*fermi1 *(r1/abs(r1)) + gfix2(:,i) = gfix2(:,i) + kB*temp * alpha*expterm2*fermi2 *(r2/abs(r2)) + gfix(:,i)=gfix1(:,i)+gfix2(:,i) + enddo + +end subroutine logfermi_cavity_sandwich !! ======================================================================== subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,& @@ -580,6 +624,9 @@ subroutine cavity_egrad(nat,at,xyz,efix,gfix) nlist = size(wpot(i)%list,1) call logfermi_cavity(nat,at,xyz,nlist,wpot(i)%list,sphere_temp, & sphere_beta,wpot(i)%center,wpot(i)%radius,efix,gfix) + else if (wpot(i)%sandwich) then + call logfermi_cavity_sandwich(nat,at,xyz,sphere_temp,sphere_beta, & + wpot(i)%center,wpot(i)%radius,efix,gfix) else call logfermi_cavity(nat,at,xyz,sphere_temp,sphere_beta, & wpot(i)%center,wpot(i)%radius,efix,gfix) From ebd7faad32833d3243b28526e0bc3ac8788e4f11 Mon Sep 17 00:00:00 2001 From: demonic-daisy Date: Fri, 20 Oct 2023 10:52:44 +0200 Subject: [PATCH 02/11] sandwich pot somehow works for sp and opt but not MD or docking. --- src/sphereparam.f90 | 54 +++++++++++++++++++++++++++++++++++++++------ 1 file changed, 47 insertions(+), 7 deletions(-) diff --git a/src/sphereparam.f90 b/src/sphereparam.f90 index abcd499a9..f0618b001 100644 --- a/src/sphereparam.f90 +++ b/src/sphereparam.f90 @@ -427,16 +427,25 @@ subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& real(wp),intent(inout) :: efix real(wp),intent(inout) :: gfix(3,nat) + write(*,*) "starting radius", radius + write(*,*) "alpha", alpha + write(*,*) "center", center + R0 = maxval(radius) w = R0/radius ! for anisotropy do i = 1, nat r = w*(xyz(:,i) - center) dist = sqrt(sum(r**2)) + write(*,*) "r1 = ", abs(xyz(3,i)-R0) + write(*,*) "r2 = ", abs(xyz(3,i)+R0) expterm = exp(alpha*(dist-R0)) + write(*,*) "expterm = ", expterm fermi = 1.0_wp/(1.0_wp+expterm) efix = efix + kB*temp * log( 1.0_wp+expterm ) gfix(:,i) = gfix(:,i) + kB*temp * alpha*expterm*fermi * (r*w)/(dist+1.0e-14_wp) + write(*,*) "efix = ", efix + write(*,*) "gfix = ", gfix(3,i) enddo end subroutine logfermi_cavity_all @@ -461,25 +470,56 @@ subroutine logfermi_cavity_sandwich(nat,at,xyz,temp,alpha,center,radius,& real(wp),intent(inout) :: efix real(wp),intent(inout) :: gfix(3,nat) + efix=0 efix1=0 - efix2=0 - gfix1=0 + efix2=0 !efixe machen keinen unterschied. Efix ist ja auch ok wenn print + gfix1=0 !es macht einen unterschied, ob ich gfix1/2 nulle oder nicht! und auch, ob ich gfix nulle. gfix2=0 - R0 = minval(radius)/2+(4.0_wp/autoaa) !4.0A buffer + gfix=0 + write(*,*) "starting radius", radius + R0 = minval(radius)+(4.164601823_wp/autoaa) !4.1646 A buffer + write(*,*) "starting radius with buffer", R0 + write(*,*) "alpha", alpha + write(*,*) "center", center do i = 1, nat - r1 = (xyz(3,i) - R0 ) - r2 = (xyz(3,i) + R0 ) + + if (xyz(3,i).gt.R0) then + r1 = abs(xyz(3,i) - R0 ) !oberhalb vom Sandwich muss pos + r2 = abs(xyz(3,i) + R0 )*(-1.0_wp) + elseif (xyz(3,i).lt.-R0) then + r1 = abs(xyz(3,i) - R0 )*(-1.0_wp) !unterhalb vom Sandwich muss pos + r2 = abs(xyz(3,i) + R0 ) + else + r1 = abs(xyz(3,i) - R0 )*(-1.0_wp) !innerhalb vom Sandwich muss neg + r2 = abs(xyz(3,i) + R0 )*(-1.0_wp) + end if + + write(*,*) "r1 = ", r1 + write(*,*) "r2 = ", r2 expterm1 = exp(alpha*r1) expterm2 = exp(alpha*r2) + write(*,*) "expterm1 = ", expterm1 + write(*,*) "expterm2 = ", expterm2 fermi1 = 1.0_wp/(1.0_wp+expterm1) fermi2 = 1.0_wp/(1.0_wp+expterm2) efix1 = efix1 + kB*temp * log( 1.0_wp+expterm1 ) efix2 = efix2 + kB*temp * log( 1.0_wp+expterm2 ) efix=efix1+efix2 - gfix1(:,i) = gfix1(:,i) + kB*temp * alpha*expterm1*fermi1 *(r1/abs(r1)) - gfix2(:,i) = gfix2(:,i) + kB*temp * alpha*expterm2*fermi2 *(r2/abs(r2)) + write(*,*) "efix = ", efix +! if (xyz(3,i).lt.0) then + gfix1(:,i) = gfix1(:,i) + kB*temp * alpha*expterm1*fermi1* (xyz(3,i)/(sqrt(sum(xyz**2)+1.0e-14_wp))) +! gfix2(:,i) = gfix2(:,i) + kB*temp * alpha*expterm2*fermi2*(-1.0_wp)* (xyz(3,i)/(sqrt(sum(xyz**2)+1.0e-14_wp))) +! else +! gfix1(:,i) = gfix1(:,i) + kB*temp * alpha*expterm1*fermi1*(-1.0_wp)* (xyz(3,i)/(sqrt(sum(xyz**2)+1.0e-14_wp))) + gfix2(:,i) = gfix2(:,i) + kB*temp * alpha*expterm2*fermi2* (xyz(3,i)/(sqrt(sum(xyz**2)+1.0e-14_wp))) +! end if gfix(:,i)=gfix1(:,i)+gfix2(:,i) + write(*,*) "gfix = ", gfix(3,i) + write(*,*) "gfix1 = ", gfix1(3,i) + write(*,*) "gfix2 = ", gfix2(3,i) + gfix(1,i)=0 + gfix(2,i)=0 enddo end subroutine logfermi_cavity_sandwich From 5b19ae2276eff1af074dbf25d3523d998a48571b Mon Sep 17 00:00:00 2001 From: demonic-daisy Date: Fri, 20 Oct 2023 15:40:07 +0200 Subject: [PATCH 03/11] sandwich pot somehow works for sp and opt but not MD or docking. zwischenspeicherung. --- src/constrain_param.f90 | 23 ++++++++++++++--------- src/gfnff/calculator.f90 | 1 - src/sphereparam.f90 | 5 ++--- 3 files changed, 16 insertions(+), 13 deletions(-) diff --git a/src/constrain_param.f90 b/src/constrain_param.f90 index d2b9abada..08832362d 100644 --- a/src/constrain_param.f90 +++ b/src/constrain_param.f90 @@ -1078,19 +1078,23 @@ subroutine set_wall(env,key,val,nat,at,idMap,xyz) wpot%sandwich = .true. set%do_cma_trafo = .true. center = 0.0_wp + number_walls=1 + call get_sphere_radius(nat,at,xyz,center,radius,do_trafo=.true.) if (trim(argv(1)).eq.'auto') then - radius=maxval(xyz(3,:))-minval(xyz(3,:)) !no need to set $cma in xcontrol, done automatically + radius=(maxval(xyz(3,:))-minval(xyz(3,:)))/2.0_wp !no need to set $cma in xcontrol, done automatically + wpot(1)%radius=radius else - if (getValue(env,trim(argv(1)),ddum)) then - radius = ddum !in Bohr!!! - else - ! warning already generated by get_value - return ! something went wrong - endif + if (getValue(env,trim(argv(1)),ddum)) then + radius = ddum !in Bohr!!! + wpot(1)%radius=radius + else + call env%warning("Undefined arguments for sandwich: ... in your xcontrol file!",source) + return ! something went wrong + endif endif call set_sphere_radius(radius,center) - write(env%unit,'("sandwich wallpotential with distance + 8A safety buffer",'//& - '1x,f12.7,1x,"Å")') radius*autoaa+8.0_wp !4A per side safety buffer + write(env%unit,'("sandwich wallpotential with radius in A (diameter=2*radius) ",'//& + '1x,f12.7,1x,"Å")') radius*autoaa end select @@ -1529,6 +1533,7 @@ subroutine set_legacy(env,key,val,nat,at,idMap,xyz) ! case('scan') case('ellips'); call set_wall(env,'ellipsoid',val,nat,at,idMap,xyz) case('sphere'); call set_wall(env,'sphere',val,nat,at,idMap,xyz) + case('sandwich'); call set_wall(env,'sandwich',val,nat,at,idMap,xyz) case('fix'); call set_fix(env,'atoms',val,nat,at,idMap,xyz) case('atomlist+'); call set_metadyn(env,'atoms',val,nat,at,idMap,xyz) end select diff --git a/src/gfnff/calculator.f90 b/src/gfnff/calculator.f90 index 427533bb9..344ec7122 100644 --- a/src/gfnff/calculator.f90 +++ b/src/gfnff/calculator.f90 @@ -235,7 +235,6 @@ subroutine singlepoint(self, env, mol, chk, printlevel, restart, & ! ---------------------------------------! ! post processing of gradient and energy ! !----------------------------------------! - ! various external potentials ! call constrain_pot(potset,mol%n,mol%at,mol%xyz,gradient,efix) call constrpot (mol%n,mol%at,mol%xyz,gradient,efix) diff --git a/src/sphereparam.f90 b/src/sphereparam.f90 index f0618b001..2a857f438 100644 --- a/src/sphereparam.f90 +++ b/src/sphereparam.f90 @@ -477,8 +477,8 @@ subroutine logfermi_cavity_sandwich(nat,at,xyz,temp,alpha,center,radius,& gfix2=0 gfix=0 write(*,*) "starting radius", radius - R0 = minval(radius)+(4.164601823_wp/autoaa) !4.1646 A buffer - write(*,*) "starting radius with buffer", R0 + R0 = minval(radius)+(4.0_wp/autoaa) !4A safety buffer auf auto und manuell wert (^= > 1 NCI bond) + write(*,*) "starting radius with buffer", R0 !diameter=2*radius write(*,*) "alpha", alpha write(*,*) "center", center @@ -639,7 +639,6 @@ subroutine cavity_egrad(nat,at,xyz,efix,gfix) integer :: i,nlist if (.not.allocated(wpot)) return - do i = 1, number_walls select case(spherepot_type) case default ! make sure that this never happens, REALLY! From a969f55b55688e4aaac86b7eebdfdf308a65f37c Mon Sep 17 00:00:00 2001 From: demonic-daisy Date: Mon, 23 Oct 2023 14:26:44 +0200 Subject: [PATCH 04/11] sandwich pot works for MD but not for aISS. --- src/sphereparam.f90 | 80 ++++++++++++++------------------------------- 1 file changed, 25 insertions(+), 55 deletions(-) diff --git a/src/sphereparam.f90 b/src/sphereparam.f90 index 2a857f438..e8443a7ff 100644 --- a/src/sphereparam.f90 +++ b/src/sphereparam.f90 @@ -427,25 +427,16 @@ subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& real(wp),intent(inout) :: efix real(wp),intent(inout) :: gfix(3,nat) - write(*,*) "starting radius", radius - write(*,*) "alpha", alpha - write(*,*) "center", center - R0 = maxval(radius) w = R0/radius ! for anisotropy do i = 1, nat r = w*(xyz(:,i) - center) dist = sqrt(sum(r**2)) - write(*,*) "r1 = ", abs(xyz(3,i)-R0) - write(*,*) "r2 = ", abs(xyz(3,i)+R0) expterm = exp(alpha*(dist-R0)) - write(*,*) "expterm = ", expterm fermi = 1.0_wp/(1.0_wp+expterm) efix = efix + kB*temp * log( 1.0_wp+expterm ) gfix(:,i) = gfix(:,i) + kB*temp * alpha*expterm*fermi * (r*w)/(dist+1.0e-14_wp) - write(*,*) "efix = ", efix - write(*,*) "gfix = ", gfix(3,i) enddo end subroutine logfermi_cavity_all @@ -460,68 +451,47 @@ subroutine logfermi_cavity_sandwich(nat,at,xyz,temp,alpha,center,radius,& real(wp),intent(in) :: xyz(3,nat) real(wp),intent(in) :: temp ! temperature - real(wp),intent(in) :: alpha ! potential steepness - real(wp),intent(in) :: center(3) ! aufpunkt of wall potential - real(wp),intent(in) :: radius(3) ! distance of sandwiches in Angstroem + real(wp),intent(in) :: alpha ! potential steepness (modified via "beta" in $wall block in xcontrol) + real(wp),intent(in) :: center(3) ! aufpunkt of wall potential (=0 after center-of-mass transformation) + real(wp),intent(in) :: radius(3) ! radius of sandwiches in Angstroem, sandwich diameter is 2*radius integer :: i - real(wp) :: r1,r2,R0,expterm1,expterm2,fermi1,fermi2,efix1,efix2,gfix1(3,nat),gfix2(3,nat) + real(wp) :: r(3),r1,r2,R0,expterm1,expterm2,fermi1,fermi2,dist real(wp),intent(inout) :: efix real(wp),intent(inout) :: gfix(3,nat) - efix=0 - efix1=0 - efix2=0 !efixe machen keinen unterschied. Efix ist ja auch ok wenn print - gfix1=0 !es macht einen unterschied, ob ich gfix1/2 nulle oder nicht! und auch, ob ich gfix nulle. - gfix2=0 - gfix=0 - write(*,*) "starting radius", radius - R0 = minval(radius)+(4.0_wp/autoaa) !4A safety buffer auf auto und manuell wert (^= > 1 NCI bond) - write(*,*) "starting radius with buffer", R0 !diameter=2*radius - write(*,*) "alpha", alpha - write(*,*) "center", center + !!!!! don't reduce radius to less than "auto radius + 1.5A safety buffer" !!!!! + !============================================================================== - do i = 1, nat + R0 = minval(radius)+(4.0_wp/autoaa) !4A safety buffer equals >=1 NCI bond !~4A buffer also used for sphere and ellipsoid pot - if (xyz(3,i).gt.R0) then - r1 = abs(xyz(3,i) - R0 ) !oberhalb vom Sandwich muss pos - r2 = abs(xyz(3,i) + R0 )*(-1.0_wp) - elseif (xyz(3,i).lt.-R0) then - r1 = abs(xyz(3,i) - R0 )*(-1.0_wp) !unterhalb vom Sandwich muss pos - r2 = abs(xyz(3,i) + R0 ) - else - r1 = abs(xyz(3,i) - R0 )*(-1.0_wp) !innerhalb vom Sandwich muss neg - r2 = abs(xyz(3,i) + R0 )*(-1.0_wp) + do i = 1, nat + r = xyz(:,i) - center !$cma must be set in xcontrol because sandwich pot is anisotropic and needs + !preferred z-axis in absolute coordinates + dist = r(3) + + if (dist.gt.R0) then !above sandwich border !constraining potential magnitude: + r1=dist-R0 !>0 + r2=abs(dist+R0)*(-1.0_wp) !<<0 + elseif (dist.lt.-R0) then !below sandwich border + r1=abs(dist-R0)*(-1.0_wp) !<<0 + r2=abs(dist+R0) !>0 + else !in between sandwich borders + r1=abs(dist-R0)*(-1.0_wp) !<0 + r2=abs(dist+R0)*(-1.0_wp) !<0 end if - write(*,*) "r1 = ", r1 - write(*,*) "r2 = ", r2 expterm1 = exp(alpha*r1) expterm2 = exp(alpha*r2) - write(*,*) "expterm1 = ", expterm1 - write(*,*) "expterm2 = ", expterm2 fermi1 = 1.0_wp/(1.0_wp+expterm1) fermi2 = 1.0_wp/(1.0_wp+expterm2) - efix1 = efix1 + kB*temp * log( 1.0_wp+expterm1 ) - efix2 = efix2 + kB*temp * log( 1.0_wp+expterm2 ) - efix=efix1+efix2 - write(*,*) "efix = ", efix -! if (xyz(3,i).lt.0) then - gfix1(:,i) = gfix1(:,i) + kB*temp * alpha*expterm1*fermi1* (xyz(3,i)/(sqrt(sum(xyz**2)+1.0e-14_wp))) -! gfix2(:,i) = gfix2(:,i) + kB*temp * alpha*expterm2*fermi2*(-1.0_wp)* (xyz(3,i)/(sqrt(sum(xyz**2)+1.0e-14_wp))) -! else -! gfix1(:,i) = gfix1(:,i) + kB*temp * alpha*expterm1*fermi1*(-1.0_wp)* (xyz(3,i)/(sqrt(sum(xyz**2)+1.0e-14_wp))) - gfix2(:,i) = gfix2(:,i) + kB*temp * alpha*expterm2*fermi2* (xyz(3,i)/(sqrt(sum(xyz**2)+1.0e-14_wp))) -! end if - gfix(:,i)=gfix1(:,i)+gfix2(:,i) - write(*,*) "gfix = ", gfix(3,i) - write(*,*) "gfix1 = ", gfix1(3,i) - write(*,*) "gfix2 = ", gfix2(3,i) - gfix(1,i)=0 - gfix(2,i)=0 + efix = efix + kB*temp * (log(1.0_wp+expterm1)+log(1.0_wp+expterm2)) !efix=efix1+efix2 + gfix(:,i) = gfix(:,i) + kB*temp * alpha * r/(sqrt(sum(r**2))+1.0e-14_wp) *& + &(expterm1*fermi1+expterm2*fermi2) !gfix=gfix1+gfix2 enddo + end subroutine logfermi_cavity_sandwich !! ======================================================================== From 634be91cc7ef95fcc0331d59eea16b9acf0c17dd Mon Sep 17 00:00:00 2001 From: demonic-daisy Date: Tue, 24 Oct 2023 13:28:02 +0200 Subject: [PATCH 05/11] sandwich pot works for MD and aISS (compiler problem with gcc/gfortran). Next: extend subroutine all to frag and list. --- compilercommands.txt | 3 + ls.dat | 2660 +++++++++++++++++++++++++++ subprojects/json-fortran-8.2.5.wrap | 2 + 3 files changed, 2665 insertions(+) create mode 100644 compilercommands.txt create mode 100644 ls.dat create mode 100644 subprojects/json-fortran-8.2.5.wrap diff --git a/compilercommands.txt b/compilercommands.txt new file mode 100644 index 000000000..4bf402611 --- /dev/null +++ b/compilercommands.txt @@ -0,0 +1,3 @@ +meson setup build --buildtype release --optimization 2 -Dlapack=custom -Dfortran_link_args=" -L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl" -Dfortran_args=' -I"${MKLROOT}/include"' + +ninja -C build diff --git a/ls.dat b/ls.dat new file mode 100644 index 000000000..6ea496f97 --- /dev/null +++ b/ls.dat @@ -0,0 +1,2660 @@ +ninja: Entering directory `build' +[1/67] Compiling Fortran object libxtb.so.6.6.1.p/src_iff_iff_ini.f90.o +../src/iff/iff_ini.f90:580:14: + + 580 | iz = zeff(ia) + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/iff/iff_ini.f90:551:41: + + 551 | real(wp) :: aw(23, nat), covcn(nat) + | 1 +Warning: Unused variable ‘covcn’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:35: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:24: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:88:82: + + 88 | real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset + | 1 +Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:47: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:62: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘c6ab2’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:28: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:50: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:81:39: + + 81 | integer, allocatable :: dum_at(:) + | 1 +Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:84:22: + + 84 | real(wp) :: edum, r(3), rr, rrr, r42, c6d4, tmp, thr, a1, a2, s8, ai, aj, p1, fc + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:29: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘freq1’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:42: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:51: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:73: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘gsolv_inf’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:45: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:105:23: + + 105 | logical :: linear + | 1 +Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:83:31: + + 83 | integer :: i, j, k, nfreq, np + | 1 +Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:104:24: + + 104 | character*4 pgroup + | 1 +Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:44:25: + + 44 | & pr) + | 1 +Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:42:51: + + 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + | 1 +Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:42:57: + + 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + | 1 +Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:85:68: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:58: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:39: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:62: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] +[2/67] Compiling Fortran object libxtb.so.6.6.1.p/src_gfnff_calculator.f90.o +../src/gfnff/calculator.f90:327:36: + + 327 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/gfnff/calculator.f90:299:52: + + 299 | subroutine print_gfnff_results(iunit,res_gff,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] +../src/gfnff/calculator.f90:185:19: + + 185 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/gfnff/calculator.f90:183:25: + + 183 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/gfnff/calculator.f90:142:63: + + 142 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/gfnff/calculator.f90:93:26: + + 93 | logical :: exist, okbas + | 1 +Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] +[3/67] Compiling Fortran object libxtb.so.6.6.1.p/src_xtb_calculator.f90.o +../src/xtb/calculator.f90:391:47: + + 391 | subroutine print_gfn2_results(iunit,res,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] +../src/xtb/calculator.f90:372:47: + + 372 | subroutine print_gfn1_results(iunit,res,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] +../src/xtb/calculator.f90:355:53: + + 355 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] +../src/xtb/calculator.f90:355:47: + + 355 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] +../src/xtb/calculator.f90:239:19: + + 239 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/xtb/calculator.f90:237:25: + + 237 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +[4/67] Compiling Fortran object libxtb.so.6.6.1.p/src_constrain_param.f90.o +../src/constrain_param.f90:1514:19: + + 1514 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1512:18: + + 1512 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1513:19: + + 1513 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1515:19: + + 1515 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1468:40: + + 1468 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1480:19: + + 1480 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1483:16: + + 1483 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1468:46: + + 1468 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1483:18: + + 1483 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1481:19: + + 1481 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1482:24: + + 1482 | integer :: list(nat),nlist + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1482:30: + + 1482 | integer :: list(nat),nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1468:50: + + 1468 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1371:20: + + 1371 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1353:51: + + 1353 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1306:38: + + 1306 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1322:19: + + 1322 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1326:16: + + 1326 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1306:44: + + 1306 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1326:18: + + 1326 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1323:19: + + 1323 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1324:20: + + 1324 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1306:48: + + 1306 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1259:41: + + 1259 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1275:19: + + 1275 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1279:16: + + 1279 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1259:47: + + 1259 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1279:18: + + 1279 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1276:19: + + 1276 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1277:20: + + 1277 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1259:51: + + 1259 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1188:19: + + 1188 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1190:34: + + 1190 | integer, allocatable :: list(:) + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1174:48: + + 1174 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1096:39: + + 1096 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1109:19: + + 1109 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1096:45: + + 1096 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1110:19: + + 1110 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1096:49: + + 1096 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:952:29: + + 952 | real(wp) :: ddum,darray(3) + | 1 +Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:938:44: + + 938 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:953:19: + + 953 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:849:19: + + 849 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:404:20: + + 404 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:289:19: + + 289 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:284:16: + + 284 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:287:20: + + 287 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:268:47: + + 268 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:121:19: + + 121 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:116:15: + + 116 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:118:16: + + 118 | integer :: ic + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:119:16: + + 119 | integer :: ie + | 1 +Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:112:38: + + 112 | character(len=:),allocatable :: key + | 1 +Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:114:42: + + 114 | character(len=:),allocatable :: newname + | 1 +Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:113:38: + + 113 | character(len=:),allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +[5/67] Compiling Fortran object libxtb.so.6.6.1.p/src_iff_calculator.f90.o +../src/iff/calculator.f90:161:39: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:28: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:34: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:45: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:40: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:57: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:66: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:70:35: + + 70 | integer, allocatable :: at(:) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:74:43: + + 74 | character(len=:), allocatable :: fnam + | 1 +Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:73:24: + + 73 | real(wp) :: molA_e,molB_e + | 1 +Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:73:31: + + 73 | real(wp) :: molA_e,molB_e + | 1 +Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] +[6/67] Compiling Fortran object libxtb.so.6.6.1.p/src_api_environment.f90.o +../src/api/environment.f90:191:43: + + 191 | subroutine setVerbosity_api(venv, verbosity) & + | 1 +Warning: Variable ‘verbosity’ at (1) is a dummy argument of the BIND(C) procedure ‘setverbosity_api’ but may not be C interoperable [-Wc-binding-type] +../src/api/environment.f90:102:0: + + 102 | end function checkEnvironment_api + | +Warning: ‘status’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/api/environment.f90:82:0: + + 82 | function checkEnvironment_api(venv) result(status) & + | +note: ‘status’ was declared here +[7/67] Compiling Fortran object libxtb.so.6.6.1.p/src_api_molecule.f90.o +../src/api/molecule.f90:124:28: + + 124 | real(wp) :: latvecs(3, 3) + | 1 +Warning: Unused variable ‘latvecs’ declared at (1) [-Wunused-variable] +[8/67] Compiling Fortran object libxtb.so.6.6.1.p/src_api_results.f90.o +[9/67] Compiling Fortran object libxtb.so.6.6.1.p/src_optimizer.f90.o +../src/optimizer.f90:527:20: + + 527 | parameter (r4dum=1.e-8) + | 1 +Warning: Change of value in conversion from ‘REAL(8)’ to ‘REAL(4)’ at (1) [-Wconversion] +../src/optimizer.f90:683:28: + + 683 | Aaug(1:npvar) = anc%hess + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/optimizer.f90:684:28: + + 684 | Aaug(npvar+1:npvar1-1) = gint + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/optimizer.f90:694:17: + + 694 | Uaug = Uaug/dsnrm + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/optimizer.f90:1018:16: + + 1018 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:799:19: + + 799 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:771:19: + + 771 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:519:33: + + 519 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in + | 1 +Warning: Unused variable ‘dnorm’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:520:33: + + 520 | real(wp) :: depred,echng,dummy,maxd,alp,gchng,smallreal,gnold + | 1 +Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:473:31: + + 473 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/optimizer.f90:517:16: + + 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:517:52: + + 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:517:43: + + 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:517:27: + + 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:517:30: + + 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:519:21: + + 519 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in + | 1 +Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:517:37: + + 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:517:46: + + 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:473:39: + + 473 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/optimizer.f90:518:49: + + 518 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:518:55: + + 518 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:518:52: + + 518 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:518:58: + + 518 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:519:48: + + 519 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in + | 1 +Warning: Unused variable ‘xdum’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:174:26: + + 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘amu2au’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:174:32: + + 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘au2cm’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:185:33: + + 185 | real(wp),allocatable :: aux(:) + | 1 +Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:182:34: + + 182 | real(wp),allocatable :: b (:,:) + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:174:47: + + 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:174:57: + + 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:152:18: + + 152 | real(wp) :: eel + | 1 +Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:175:45: + + 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:186:34: + + 186 | real(wp),allocatable :: hess(:) + | 1 +Warning: Unused variable ‘hess’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:38: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:32: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:44: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:52: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:177:53: + + 177 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii + | 1 +Warning: Unused variable ‘itry’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:187:35: + + 187 | integer, allocatable :: iwork(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:41: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:35: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:47: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:29: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘jjj’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:25: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:17: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:177:30: + + 177 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:171:27: + + 171 | type(scc_results) :: res + | 1 +Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:175:56: + + 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:174:19: + + 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:175:62: + + 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:175:59: + + 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:188:36: + + 188 | integer, allocatable :: totsym(:) + | 1 +Warning: Unused variable ‘totsym’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:175:68: + + 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:175:65: + + 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +[10/67] Compiling Fortran object libxtb.so.6.6.1.p/src_oniom.f90.o +../src/oniom.f90:1552:32: + + 1552 | integer, allocatable :: at(:) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1550:18: + + 1550 | integer :: i, j, n, k, pre_last + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1550:24: + + 1550 | integer :: i, j, n, k, pre_last + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1528:39: + + 1528 | function calculateCharge(self, env, mol, chk) result(chrg_model) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/oniom.f90:1550:21: + + 1550 | integer :: i, j, n, k, pre_last + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1550:34: + + 1550 | integer :: i, j, n, k, pre_last + | 1 +Warning: Unused variable ‘pre_last’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1504:15: + + 1504 | integer :: b + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1478:33: + + 1478 | subroutine checkfororder(env, mol, idx1, idx2, bond, hybrid) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/oniom.f90:1396:18: + + 1396 | integer :: i, j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1117:15: + + 1117 | integer :: i,j,k + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1117:17: + + 1117 | integer :: i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1117:19: + + 1117 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/oniom.f90:626:47: + + 626 | integer, allocatable :: brokenBondPairs(:,:) + | 1 +Warning: Unused variable ‘brokenbondpairs’ declared at (1) [-Wunused-variable] +../src/oniom.f90:643:31: + + 643 | integer :: i, j, k, pre_last, pre_last_out, iterator + | 1 +Warning: Unused variable ‘pre_last’ declared at (1) [-Wunused-variable] +../src/oniom.f90:643:45: + + 643 | integer :: i, j, k, pre_last, pre_last_out, iterator + | 1 +Warning: Unused variable ‘pre_last_out’ declared at (1) [-Wunused-variable] +../src/oniom.f90:571:36: + + 571 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/oniom.f90:571:25: + + 571 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/oniom.f90:571:31: + + 571 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] +../src/oniom.f90:256:27: + + 256 | integer :: i, coord_unit + | 1 +Warning: Unused variable ‘coord_unit’ declared at (1) [-Wunused-variable] +../src/oniom.f90:122:15: + + 122 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/oniom.f90:119:45: + + 119 | type(TOrcaCalculator), allocatable :: orca + | 1 +Warning: Unused variable ‘orca’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1572:0: + + 1572 | return + | +Warning: ‘chrg_model’ may be used uninitialized in this function [-Wmaybe-uninitialized] +[11/67] Compiling Fortran object libxtb.so.6.6.1.p/src_main_setup.f90.o +[12/67] Compiling Fortran object libxtb.so.6.6.1.p/src_main_defaults.f90.o +[13/67] Compiling Fortran object libxtb.so.6.6.1.p/src_api_calculator.f90.o +[14/67] Compiling Fortran object libxtb.so.6.6.1.p/src_iff_iff_prepare.f90.o +../src/iff/iff_prepare.f90:150:41: + + 150 | if (uhf(1) /= 0.0_wp) mol%uhf = uhf(1) + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/iff/iff_prepare.f90:153:41: + + 153 | if (uhf(2) /= 0.0_wp) mol%uhf = uhf(2) + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/iff/iff_prepare.f90:109:27: + + 109 | integer :: gsolvstate !Should be gas + | 1 +Warning: Unused variable ‘gsolvstate’ declared at (1) [-Wunused-variable] +../src/iff/iff_prepare.f90:61:35: + + 61 | integer, allocatable :: at(:) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/iff/iff_prepare.f90:62:40: + + 62 | real(wp), allocatable :: xyz(:, :) + | 1 +Warning: Unused variable ‘xyz’ declared at (1) [-Wunused-variable] +../src/iff/iff_prepare.f90:231:0: + + 231 | set%newdisp = newdisp_tmp + | +Warning: ‘newdisp_tmp’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/iff/iff_prepare.f90:230:0: + + 230 | set%mode_extrun = extrun_tmp + | +Warning: ‘extrun_tmp’ may be used uninitialized in this function [-Wmaybe-uninitialized] +[15/67] Compiling Fortran object libxtb.so.6.6.1.p/src_api_interface.f90.o +[16/67] Compiling Fortran object libxtb.so.6.6.1.p/src_relaxation_engine.f90.o +../src/relaxation_engine.f90:1003:24: + + 1003 | Aaug(i*(1+i)/2) = 1.0_wp / hdiag(i) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/relaxation_engine.f90:1005:28: + + 1005 | Aaug(npvar+1:npvar1-1) = g_anc + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/relaxation_engine.f90:635:21: + + 635 | hess(i,j) = hessp(ij) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/relaxation_engine.f90:636:21: + + 636 | hess(j,i) = hessp(ij) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/relaxation_engine.f90:676:35: + + 676 | where(abs(eig).gt.thr) eig = eig+damp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/relaxation_engine.f90:940:21: + + 940 | real(wp) :: depred + | 1 +Warning: Unused variable ‘depred’ declared at (1) [-Wunused-variable] +../src/relaxation_engine.f90:934:20: + + 934 | integer :: i,j,ij + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/relaxation_engine.f90:934:17: + + 934 | integer :: i,j,ij + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/relaxation_engine.f90:941:31: + + 941 | real(wp) :: max_displacement + | 1 +Warning: Unused variable ‘max_displacement’ declared at (1) [-Wunused-variable] +../src/relaxation_engine.f90:826:22: + + 826 | integer :: lastiter + | 1 +Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] +../src/relaxation_engine.f90:193:19: + + 193 | real(wp) :: time + | 1 +Warning: Unused variable ‘time’ declared at (1) [-Wunused-variable] +../src/relaxation_engine.f90:1320:0: + + 1320 | & - lat_apar * lat_gradient/lat_gnorm * lat_speed + | +Warning: ‘lat_gnorm’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/relaxation_engine.f90:1322:0: + + 1322 | lat_time_step = min(lat_time_step * opt%finc, max_tstep) + | +Warning: ‘lat_time_step’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/relaxation_engine.f90:1320:0: + + 1320 | & - lat_apar * lat_gradient/lat_gnorm * lat_speed + | +Warning: ‘lat_apar’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/relaxation_engine.f90:524:0: + + 524 | if (avconv%nlog > 0 .and. pr) then + | +Warning: ‘pr’ may be used uninitialized in this function [-Wmaybe-uninitialized] +[17/67] Compiling Fortran object libxtb.so.6.6.1.p/src_geoopt_driver.f90.o +[18/67] Compiling Fortran object libxtb.so.6.6.1.p/src_scan_driver.f90.o +../src/scan_driver.f90:55:20: + + 55 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[19/67] Compiling Fortran object libxtb.so.6.6.1.p/src_mdoptim.f90.o +../src/mdoptim.f90:55:16: + + 55 | real(wp) :: e,angtoau + | 1 +Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] +../src/mdoptim.f90:40:46: + + 40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/mdoptim.f90:59:13: + + 59 | logical ex, fail + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/mdoptim.f90:48:20: + + 48 | integer :: icall,maxiter + | 1 +Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] +../src/mdoptim.f90:40:55: + + 40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/mdoptim.f90:57:30: + + 57 | integer i,j,iz1,iz2,nall,ol + | 1 +Warning: Unused variable ‘ol’ declared at (1) [-Wunused-variable] +../src/mdoptim.f90:52:27: + + 52 | type(scc_results) :: res + | 1 +Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] +[20/67] Compiling Fortran object libxtb.so.6.6.1.p/src_getkopt.f90.o +../src/getkopt.f90:112:43: + + 112 | & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/getkopt.f90:132:53: + + 132 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/getkopt.f90:112:27: + + 112 | & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/getkopt.f90:41:27: + + 41 | & etot,g,sigma,acc) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/getkopt.f90:67:53: + + 67 | logical :: fail + | 1 +Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] +../src/getkopt.f90:62:53: + + 62 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +[21/67] Compiling Fortran object libxtb.so.6.6.1.p/src_gfnff_struc_converter.f90.o +../src/gfnff/struc_converter.f90:159:17: + + 159 | set%md_hmass = hmass_in + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/gfnff/struc_converter.f90:26:38: + + 26 | & env,restart,mol,chk,egap,et,maxiter,maxcycle,& + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/gfnff/struc_converter.f90:67:54: + + 67 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/gfnff/struc_converter.f90:59:52: + + 59 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[22/67] Compiling Fortran object libxtb.so.6.6.1.p/src_screening.f90.o +../src/screening.f90:222:2: + + 222 | 99 write(*,*) + | 1 +Warning: Label 99 at (1) defined but not used [-Wunused-label] +../src/screening.f90:83:11: + + 83 | nall=set%ntemp_siman*set%time_md*1000/50 ! number of qmdff write outs + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/screening.f90:279:22: + + 279 | integer :: i,j,k,l,m,ndum,nstep,dumpstep + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/screening.f90:279:35: + + 279 | integer :: i,j,k,l,m,ndum,nstep,dumpstep + | 1 +Warning: Unused variable ‘nstep’ declared at (1) [-Wunused-variable] +../src/screening.f90:66:32: + + 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum + | 1 +Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable] +../src/screening.f90:71:23: + + 71 | logical :: checkrmsd + | 1 +Warning: Unused variable ‘checkrmsd’ declared at (1) [-Wunused-variable] +../src/screening.f90:65:27: + + 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss + | 1 +Warning: Unused variable ‘dens’ declared at (1) [-Wunused-variable] +../src/screening.f90:70:55: + + 70 | logical :: fail,equalrot2,ohbonded,include_enan,enan,ex + | 1 +Warning: Unused variable ‘enan’ declared at (1) [-Wunused-variable] +../src/screening.f90:65:22: + + 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss + | 1 +Warning: Unused variable ‘gnorm’ declared at (1) [-Wunused-variable] +../src/screening.f90:67:24: + + 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev + | 1 +Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] +../src/screening.f90:67:27: + + 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev + | 1 +Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] +../src/screening.f90:49:16: + + 49 | integer icall,maxiter + | 1 +Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] +../src/screening.f90:67:19: + + 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/screening.f90:67:39: + + 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/screening.f90:67:53: + + 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev + | 1 +Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] +../src/screening.f90:67:43: + + 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev + | 1 +Warning: Unused variable ‘nst’ declared at (1) [-Wunused-variable] +../src/screening.f90:68:24: + + 68 | integer :: nall,ntemp,ncnf1,icyc,maxoptiter + | 1 +Warning: Unused variable ‘ntemp’ declared at (1) [-Wunused-variable] +../src/screening.f90:70:37: + + 70 | logical :: fail,equalrot2,ohbonded,include_enan,enan,ex + | 1 +Warning: Unused variable ‘ohbonded’ declared at (1) [-Wunused-variable] +../src/screening.f90:66:23: + + 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/screening.f90:59:34: + + 59 | real(wp),allocatable :: rmat(:),eread(:) + | 1 +Warning: Unused variable ‘rmat’ declared at (1) [-Wunused-variable] +../src/screening.f90:66:28: + + 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum + | 1 +Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable] +../src/screening.f90:66:21: + + 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +[23/67] Compiling Fortran object libxtb.so.6.6.1.p/src_modef.f90.o +../src/modef.f90:98:7: + + 98 | tag=365*val(1) + 30.5*val(2) + val(3) ! actual date + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/modef.f90:561:15: + + 561 | integer n3,i,nprj + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:34: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘aa1’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:46: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘aa2’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:38: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘bb1’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:50: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘bb2’ declared at (1) [-Wunused-variable] +../src/modef.f90:67:71: + + 67 | real(wp),allocatable:: coord0(:,:), displ(:), xyzmin(:,:), bmat(:,:) + | 1 +Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:42: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘cc1’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:54: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘cc2’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:68: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] +../src/modef.f90:59:19: + + 59 | integer :: icall,maxiter + | 1 +Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] +../src/modef.f90:74:36: + + 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 + | 1 +Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] +../src/modef.f90:74:51: + + 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/modef.f90:80:31: + + 80 | logical :: ex,fail,vecupdate,scfonly,ldum,intermol + | 1 +Warning: Unused variable ‘vecupdate’ declared at (1) [-Wunused-variable] +[24/67] Compiling Fortran object libxtb.so.6.6.1.p/src_bias_path.f90.o +../src/bias_path.f90:862:31: + + 862 | real(wp) :: dum, ddot + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:863:31: + + 863 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:852:34: + + 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) + | 1 +Warning: Unused dummy argument ‘xyz0’ at (1) [-Wunused-dummy-argument] +../src/bias_path.f90:852:39: + + 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) + | 1 +Warning: Unused dummy argument ‘xyz1’ at (1) [-Wunused-dummy-argument] +../src/bias_path.f90:770:17: + + 770 | real(wp) fs_x0,fs_x1,fss_x0,fss_x1 + | 1 +Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:770:23: + + 770 | real(wp) fs_x0,fs_x1,fss_x0,fss_x1 + | 1 +Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:776:17: + + 776 | integer :: i,j,nf + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:771:14: + + 771 | real(wp) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:771:17: + + 771 | real(wp) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:771:20: + + 771 | real(wp) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:771:23: + + 771 | real(wp) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:771:26: + + 771 | real(wp) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:771:29: + + 771 | real(wp) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:602:28: + + 602 | real(wp) :: strecke_X_inc,temp_strecke_X,xyz_0(3),xyz_1(3),xyz_diff(3) + | 1 +Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:602:43: + + 602 | real(wp) :: strecke_X_inc,temp_strecke_X,xyz_0(3),xyz_1(3),xyz_diff(3) + | 1 +Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:564:43: + + 564 | real(wp), allocatable, dimension(:) :: v + | 1 +Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:525:15: + + 525 | integer :: i,j,k + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:526:25: + + 526 | integer :: modef, idat + | 1 +Warning: Unused variable ‘idat’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:514:34: + + 514 | subroutine metadyn_tsmode(n,sn,its,xyzpath,xyzact,kpull) + | 1 +Warning: Unused dummy argument ‘its’ at (1) [-Wunused-dummy-argument] +../src/bias_path.f90:525:17: + + 525 | integer :: i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:525:19: + + 525 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:526:19: + + 526 | integer :: modef, idat + | 1 +Warning: Unused variable ‘modef’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:524:36: + + 524 | real(wp), allocatable :: pvec1(:), pvec2(:) + | 1 +Warning: Unused variable ‘pvec1’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:524:46: + + 524 | real(wp), allocatable :: pvec1(:), pvec2(:) + | 1 +Warning: Unused variable ‘pvec2’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:514:42: + + 514 | subroutine metadyn_tsmode(n,sn,its,xyzpath,xyzact,kpull) + | 1 +Warning: Unused dummy argument ‘xyzpath’ at (1) [-Wunused-dummy-argument] +../src/bias_path.f90:88:18: + + 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr + | 1 +Warning: Unused variable ‘de_min’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:85:49: + + 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 + | 1 +Warning: Unused variable ‘distort’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:84:42: + + 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 + | 1 +Warning: Unused variable ‘drms’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:84:55: + + 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 + | 1 +Warning: Unused variable ‘dum0’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:84:50: + + 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 + | 1 +Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:88:32: + + 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr + | 1 +Warning: Unused variable ‘e_ed’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:88:37: + + 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr + | 1 +Warning: Unused variable ‘e_pr’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:86:57: + + 86 | real(wp) fnat,rmsd_prod_thr,alp_change,k_change,edrmsd,ppull + | 1 +Warning: Unused variable ‘edrmsd’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:30:65: + + 30 | subroutine bias_path(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) + | 1 +Warning: Unused dummy argument ‘epot’ at (1) [-Wunused-dummy-argument] +../src/bias_path.f90:91:18: + + 91 | logical fail,ex,done,degen + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:84:47: + + 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 + | 1 +Warning: Unused variable ‘gnew’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:85:55: + + 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 + | 1 +Warning: Unused variable ‘gnorm’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:88:27: + + 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr + | 1 +Warning: Unused variable ‘grad_min’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:82:26: + + 82 | integer ilog,ilog2,idat ! file handle + | 1 +Warning: Unused variable ‘idat’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:80:60: + + 80 | integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath + | 1 +Warning: Unused variable ‘maxcycle’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:81:28: + + 81 | integer np,iter,its,modef,run,npathk,tsmodeav,ialp,nrefine,nalp,imem(100) + | 1 +Warning: Unused variable ‘modef’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:80:22: + + 80 | integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:84:66: + + 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 + | 1 +Warning: Unused variable ‘rms2’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:80:32: + + 80 | integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath + | 1 +Warning: Unused variable ‘skip’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:85:23: + + 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:85:64: + + 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 + | 1 +Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:81:48: + + 81 | integer np,iter,its,modef,run,npathk,tsmodeav,ialp,nrefine,nalp,imem(100) + | 1 +Warning: Unused variable ‘tsmodeav’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:85:71: + + 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:85:74: + + 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 + | 1 +Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:85:17: + + 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 + | 1 +Warning: Unused variable ‘x3’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:85:30: + + 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/bias_path.f90:665:0: + + 665 | subroutine cqpath_repos_asym(n,x1,x2) + | +Warning: ‘cqpath_repos_asym’ defined but not used [-Wunused-function] +../src/bias_path.f90:698:0: + + 698 | subroutine cqpath_cube_spline(n,x,y,x2,y2) + | +Warning: ‘cqpath_cube_spline’ defined but not used [-Wunused-function] +../src/bias_path.f90:852:0: + + 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) + | +Warning: ‘cleanpath’ defined but not used [-Wunused-function] +../src/bias_path.f90:746:0: + + 746 | y2(i) = y_wert + | +Warning: ‘y_wert’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/bias_path.f90:737:0: + + 737 | real(wp) y_wert + | +note: ‘y_wert’ was declared here +[25/67] Compiling Fortran object libxtb.so.6.6.1.p/src_docking_search_nci.f90.o +../src/docking/search_nci.f90:41:7: + + 41 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +../src/docking/search_nci.f90:41:7: + + 41 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘present’ at (1) is ignored [-Wsurprising] +../src/docking/search_nci.f90:1150:24: + + 1150 | integer :: i, j, k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:1114:35: + + 1114 | subroutine constrain_xTB_gff(env, mol) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/docking/search_nci.f90:999:29: + + 999 | real(wp) :: e_tmp(nall), xyz_tmp(3, n, nall) + | 1 +Warning: Unused variable ‘e_tmp’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:124:32: + + 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:124:36: + + 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 + | 1 +Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:124:40: + + 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 + | 1 +Warning: Unused variable ‘a3’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:181:23: + + 181 | character*80 atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:144:30: + + 144 | type(TTopology) :: bonds + | 1 +Warning: Unused variable ‘bonds’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:121:51: + + 121 | real(wp) :: found_tmp(6), displ(6), c2(3, n2), f(6), bestsofar + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:68:90: + + 68 | & den1, den2, gab1, gab2, molA_e, molB_e, cprob, emin, coord, comb) + | 1 +Warning: Unused dummy argument ‘coord’ at (1) [-Wunused-dummy-argument] +../src/docking/search_nci.f90:68:83: + + 68 | & den1, den2, gab1, gab2, molA_e, molB_e, cprob, emin, coord, comb) + | 1 +Warning: Unused dummy argument ‘emin’ at (1) [-Wunused-dummy-argument] +../src/docking/search_nci.f90:122:79: + + 122 | real(wp) :: r,e,dx,dy,dz,xx1,yy1,zz1,bord,bord_rg,stepr3(3),stepr4,eshift + | 1 +Warning: Unused variable ‘eshift’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:157:26: + + 157 | real(wp) :: egap, et, etot, grad(3, n), sigma(3, 3) + | 1 +Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:142:38: + + 142 | type(TGFFCalculator) :: gff_calc + | 1 +Warning: Unused variable ‘gff_calc’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:164:47: + + 164 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 + | 1 +Warning: Unused variable ‘ichr’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:131:84: + + 131 | integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr + | 1 +Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:163:45: + + 163 | integer :: itemp = 64, iopt = 96, iprob = 30, ifinal = 31 + | 1 +Warning: Unused variable ‘iprob’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:164:61: + + 164 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 + | 1 +Warning: Unused variable ‘iscreen’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:129:70: + + 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) + | 1 +Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:164:22: + + 164 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 + | 1 +Warning: Unused variable ‘itopo’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:129:42: + + 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:131:49: + + 131 | integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr + | 1 +Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:131:55: + + 131 | integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr + | 1 +Warning: Unused variable ‘kkkk’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:129:60: + + 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) + | 1 +Warning: Unused variable ‘maxs’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:136:25: + + 136 | integer :: maxstruc + | 1 +Warning: Unused variable ‘maxstruc’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:174:23: + + 174 | integer :: minpos + | 1 +Warning: Unused variable ‘minpos’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:129:30: + + 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) + | 1 +Warning: Unused variable ‘nang’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:129:34: + + 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) + | 1 +Warning: Unused variable ‘nr’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:129:46: + + 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) + | 1 +Warning: Unused variable ‘ns’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:146:44: + + 146 | character(len=:), allocatable :: pfile + | 1 +Warning: Unused variable ‘pfile’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:124:28: + + 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 + | 1 +Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:128:20: + + 128 | real*4 :: r4 + | 1 +Warning: Unused variable ‘r4’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:126:43: + + 126 | real(wp) :: rmsd(n_opt*(n_opt + 1)/2) + | 1 +Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:124:68: + + 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:124:72: + + 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:172:23: + + 172 | real(wp) :: tmp_e + | 1 +Warning: Unused variable ‘tmp_e’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:124:64: + + 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 + | 1 +Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:135:25: + + 135 | logical :: tooclose + | 1 +Warning: Unused variable ‘tooclose’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:143:49: + + 143 | type(TGFFTopology) :: topo_backup, topo_xTB + | 1 +Warning: Unused variable ‘topo_xtb’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:124:76: + + 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:124:80: + + 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:137:35: + + 137 | character(len=100) :: warning + | 1 +Warning: Unused variable ‘warning’ declared at (1) [-Wunused-variable] +../src/docking/search_nci.f90:649:0: + + 649 | if (rprob(1)*au .lt. bestsofar) then + | +Warning: ‘bestsofar’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:166:0: + + 166 | real(wp), allocatable :: xyz_pocket(:, :, :) + | +Warning: ‘xyz_pocket.offset’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:166:0: Warning: ‘xyz_pocket.dim[2].stride’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:541:0: + + 541 | calc%topo%qfrag = topo_backup%qfrag + | +Warning: ‘topo_backup.qfrag.dim[0].ubound’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:541:0: Warning: ‘topo_backup.qfrag.dim[0].lbound’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:143:0: + + 143 | type(TGFFTopology) :: topo_backup, topo_xTB + | +Warning: ‘topo_backup.qfrag.offset’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:542:0: + + 542 | calc%topo%qa = topo_backup%qa + | +Warning: ‘topo_backup.qa.dim[0].ubound’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:542:0: Warning: ‘topo_backup.qa.dim[0].lbound’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:143:0: + + 143 | type(TGFFTopology) :: topo_backup, topo_xTB + | +Warning: ‘topo_backup.qa.offset’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:543:0: + + 543 | calc%topo%fraglist = topo_backup%fraglist + | +Warning: ‘topo_backup.fraglist.dim[0].ubound’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:543:0: Warning: ‘topo_backup.fraglist.dim[0].lbound’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:143:0: + + 143 | type(TGFFTopology) :: topo_backup, topo_xTB + | +Warning: ‘topo_backup.fraglist.offset’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:888:0: + + 888 | calc%topo%nb = topo_backup%nb + | +Warning: ‘topo_backup.nb.dim[1].ubound’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:143:0: + + 143 | type(TGFFTopology) :: topo_backup, topo_xTB + | +Warning: ‘topo_backup.nb.dim[1].lbound’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:143:0: Warning: ‘topo_backup.nb.dim[1].stride’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:143:0: Warning: ‘topo_backup.nb.dim[0].ubound’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:540:0: + + 540 | calc%topo%nb = topo_backup%nb + | +Warning: ‘topo_backup.nb.dim[0].lbound’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:143:0: + + 143 | type(TGFFTopology) :: topo_backup, topo_xTB + | +Warning: ‘topo_backup.nb.offset’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:892:0: + + 892 | calc%topo%nfrag = topo_backup%nfrag + | +Warning: ‘topo_backup.nfrag’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:887:0: + + 887 | calc%topo%nbond = topo_backup%nbond + | +Warning: ‘topo_backup.nbond’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:981:0: + + 981 | end subroutine docking_search + | +Warning: ‘.fnv’ may be used uninitialized in this function [-Wmaybe-uninitialized] +../src/docking/search_nci.f90:1016:0: + + 1016 | end subroutine sortxyz_e + | +note: ‘.fnv’ was declared here +[26/67] Linking static target libxtb.a +[27/67] Compiling Fortran object test/unit/tester.p/test_symmetry.f90.o +../test/unit/test_symmetry.f90:220:0: + + 220 | & ],[3,nat]) + | +Warning: ‘xyz.offset’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:220:0: Warning: ‘xyz.dim[0].lbound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:220:0: Warning: ‘xyz.dim[0].ubound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:220:0: Warning: ‘xyz.dim[1].lbound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:220:0: Warning: ‘xyz.dim[1].ubound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:129:0: + + 129 | & ],[3,nat]) + | +Warning: ‘xyz.offset’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:129:0: Warning: ‘xyz.dim[0].lbound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:129:0: Warning: ‘xyz.dim[0].ubound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:129:0: Warning: ‘xyz.dim[1].lbound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:129:0: Warning: ‘xyz.dim[1].ubound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:97:0: + + 97 | & ],[3,nat]) + | +Warning: ‘xyz.offset’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:97:0: Warning: ‘xyz.dim[0].lbound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:97:0: Warning: ‘xyz.dim[0].ubound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:97:0: Warning: ‘xyz.dim[1].lbound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:97:0: Warning: ‘xyz.dim[1].ubound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:61:0: + + 61 | & ],[3,nat]) + | +Warning: ‘xyz.offset’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:61:0: Warning: ‘xyz.dim[0].lbound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:61:0: Warning: ‘xyz.dim[0].ubound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:61:0: Warning: ‘xyz.dim[1].lbound’ is used uninitialized in this function [-Wuninitialized] +../test/unit/test_symmetry.f90:61:0: Warning: ‘xyz.dim[1].ubound’ is used uninitialized in this function [-Wuninitialized] +[28/67] Compiling Fortran object test/unit/tester.p/test_atomlist.f90.o +../test/unit/test_atomlist.f90:108:34: + + 108 | integer, allocatable :: list(:) + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../test/unit/test_atomlist.f90:93:42: + + 93 | character(len=:), allocatable :: string + | 1 +Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] +../test/unit/test_atomlist.f90:82:34: + + 82 | integer, allocatable :: list(:) + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../test/unit/test_atomlist.f90:81:42: + + 81 | character(len=:), allocatable :: string + | 1 +Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] +../test/unit/test_atomlist.f90:70:34: + + 70 | integer, allocatable :: list(:) + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../test/unit/test_atomlist.f90:69:42: + + 69 | character(len=:), allocatable :: string + | 1 +Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] +../test/unit/test_atomlist.f90:57:34: + + 57 | integer, allocatable :: list(:) + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../test/unit/test_atomlist.f90:56:42: + + 56 | character(len=:), allocatable :: string + | 1 +Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] +[29/67] Compiling Fortran object test/unit/tester.p/test_latticepoint.f90.o +[30/67] Linking target test/api/xtb_c_test +[31/67] Linking target libxtb.so.6.6.1 +[32/67] Compiling Fortran object test/unit/tester.p/test_molecule.f90.o +[33/67] Compiling Fortran object test/unit/tester.p/test_pbc_tools.f90.o +[34/67] Compiling Fortran object xtb.p/src_prog_submodules.f90.o +[35/67] Compiling Fortran object test/unit/tester.p/test_dipro.f90.o +[36/67] Compiling Fortran object xtb.p/src_prog_argparser.f90.o +[37/67] Compiling Fortran object test/unit/tester.p/test_wsc.f90.o +[38/67] Compiling Fortran object test/unit/tester.p/test_thermo.f90.o +../test/unit/test_thermo.f90:242:19: + + 242 | real(wp) :: etot, htot, gtot + | 1 +Warning: Unused variable ‘etot’ declared at (1) [-Wunused-variable] +../test/unit/test_thermo.f90:71:38: + + 71 | real(wp) :: eval3(3), coord3(3,nat) + | 1 +Warning: Unused variable ‘coord3’ declared at (1) [-Wunused-variable] +../test/unit/test_thermo.f90:71:23: + + 71 | real(wp) :: eval3(3), coord3(3,nat) + | 1 +Warning: Unused variable ‘eval3’ declared at (1) [-Wunused-variable] +[39/67] Compiling Fortran object test/unit/tester.p/test_docking.f90.o +../test/unit/test_docking.f90:67:19: + + 67 | integer :: at(n) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../test/unit/test_docking.f90:73:40: + + 73 | type(TMolecule) :: molA,molB,comb + | 1 +Warning: Unused variable ‘comb’ declared at (1) [-Wunused-variable] +../test/unit/test_docking.f90:79:20: + + 79 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../test/unit/test_docking.f90:75:18: + + 75 | integer :: i, j, k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../test/unit/test_docking.f90:75:21: + + 75 | integer :: i, j, k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../test/unit/test_docking.f90:68:23: + + 68 | real(wp) :: xyz(3,n) + | 1 +Warning: Unused variable ‘xyz’ declared at (1) [-Wunused-variable] +[40/67] Compiling Fortran object test/unit/tester.p/test_iff.f90.o +[41/67] Compiling Fortran object xtb.p/src_prog_info.f90.o +[42/67] Compiling Fortran object test/unit/tester.p/test_coordinationnumber.f90.o +[43/67] Compiling Fortran object test/unit/tester.p/test_repulsion.f90.o +../test/unit/test_repulsion.f90:218:18: + + 218 | logical :: fail + | 1 +Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] +../test/unit/test_repulsion.f90:86:18: + + 86 | logical :: fail + | 1 +Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] +[44/67] Compiling Fortran object test/unit/tester.p/molstock.f90.o +[45/67] Compiling Fortran object xtb.p/src_prog_thermo.f90.o +../src/prog/thermo.f90:23:7: + + 23 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +../src/prog/thermo.f90:23:7: + + 23 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘present’ at (1) is ignored [-Wsurprising] +[46/67] Compiling Fortran object test/unit/tester.p/test_cpx.f90.o +../test/unit/test_cpx.f90:39:37: + + 39 | type(err_type), allocatable :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../test/unit/test_cpx.f90:69:17: + + 69 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[47/67] Compiling Fortran object xtb.p/src_prog_irmod.f90.o +../src/prog/irmod.f90:23:7: + + 23 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +../src/prog/irmod.f90:23:7: + + 23 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘present’ at (1) is ignored [-Wsurprising] +../src/prog/irmod.f90:123:0: + + 123 | write(env%unit,*) "Dipole derivatives (DFTB+) read in from file '"//born//"' " + | +Warning: ‘.born’ may be used uninitialized in this function [-Wmaybe-uninitialized] +[48/67] Compiling Fortran object test/unit/tester.p/test_dftd3.f90.o +../test/unit/test_dftd3.f90:664:32: + + 664 | real(wp) :: er, el, eps(3, 3) + | 1 +Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd3.f90:661:53: + + 661 | real(wp), allocatable :: trans(:, :), trans2(:, :) + | 1 +Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd3.f90:488:32: + + 488 | real(wp) :: er, el, eps(3, 3) + | 1 +Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd3.f90:485:53: + + 485 | real(wp), allocatable :: trans(:, :), trans2(:, :) + | 1 +Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd3.f90:298:32: + + 298 | real(wp) :: er, el, eps(3, 3) + | 1 +Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd3.f90:295:53: + + 295 | real(wp), allocatable :: trans(:, :), trans2(:, :) + | 1 +Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd3.f90:113:32: + + 113 | real(wp) :: er, el, eps(3, 3) + | 1 +Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] +[49/67] Compiling Fortran object test/unit/tester.p/test_hessian.f90.o +[50/67] Compiling Fortran object xtb.p/src_prog_topology.f90.o +../src/prog/topology.f90:23:7: + + 23 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +../src/prog/topology.f90:23:7: + + 23 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘present’ at (1) is ignored [-Wsurprising] +../src/prog/topology.f90:149:45: + + 149 | character(len=:), allocatable :: flag, sec + | 1 +Warning: Unused variable ‘sec’ declared at (1) [-Wunused-variable] +[51/67] Compiling Fortran object test/unit/tester.p/test_vertical.f90.o +[52/67] Compiling Fortran object test/unit/tester.p/test_dftd4.f90.o +../test/unit/test_dftd4.f90:741:58: + + 741 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) + | 1 +Warning: Unused variable ‘dqdl’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd4.f90:741:45: + + 741 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) + | 1 +Warning: Unused variable ‘dqdr’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd4.f90:733:32: + + 733 | real(wp) :: er, el, eps(3, 3) + | 1 +Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd4.f90:741:32: + + 741 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) + | 1 +Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd4.f90:730:53: + + 730 | real(wp), allocatable :: trans(:, :), trans2(:, :) + | 1 +Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd4.f90:558:58: + + 558 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) + | 1 +Warning: Unused variable ‘dqdl’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd4.f90:558:45: + + 558 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) + | 1 +Warning: Unused variable ‘dqdr’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd4.f90:550:32: + + 550 | real(wp) :: er, el, eps(3, 3) + | 1 +Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd4.f90:558:32: + + 558 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) + | 1 +Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd4.f90:547:53: + + 547 | real(wp), allocatable :: trans(:, :), trans2(:, :) + | 1 +Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd4.f90:335:32: + + 335 | real(wp) :: er, el, eps(3, 3) + | 1 +Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd4.f90:332:53: + + 332 | real(wp), allocatable :: trans(:, :), trans2(:, :) + | 1 +Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] +../test/unit/test_dftd4.f90:120:32: + + 120 | real(wp) :: er, el, eps(3, 3) + | 1 +Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] +[53/67] Compiling Fortran object xtb.p/src_prog_dock.f90.o +../src/prog/dock.f90:31:7: + + 31 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +../src/prog/dock.f90:31:7: + + 31 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘present’ at (1) is ignored [-Wsurprising] +../src/prog/dock.f90:175:17: + + 175 | molA%uhf = uhf(1) + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/prog/dock.f90:176:17: + + 176 | molB%uhf = uhf(2) + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/prog/dock.f90:1047:36: + + 1047 | subroutine get_attractive_pot(env,comb) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/prog/dock.f90:1003:35: + + 1003 | subroutine get_repulsive_pot(env,xyz,comb) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/prog/dock.f90:959:22: + + 959 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:954:18: + + 954 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:956:19: + + 956 | integer :: ic + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:957:19: + + 957 | integer :: ie + | 1 +Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:950:41: + + 950 | character(len=:),allocatable :: key + | 1 +Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:952:45: + + 952 | character(len=:),allocatable :: newname + | 1 +Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:951:41: + + 951 | character(len=:),allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:873:22: + + 873 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:866:18: + + 866 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:868:19: + + 868 | integer :: ic + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:869:19: + + 869 | integer :: ie + | 1 +Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:861:42: + + 861 | character(len=:), allocatable :: key + | 1 +Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:862:42: + + 862 | character(len=:), allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:338:29: + + 338 | integer :: nFlags, idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:103:24: + + 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:95:44: + + 95 | integer :: nFiles, ftypeA, ftypeB, ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:106:21: + + 106 | integer :: i, j, k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:106:24: + + 106 | integer :: i, j, k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:103:32: + + 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/prog/dock.f90:103:47: + + 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various + | 1 +Warning: Unused variable ‘zeffqmdff’ declared at (1) [-Wunused-variable] +[54/67] Compiling Fortran object test/unit/tester.p/test_eeq.f90.o +../test/unit/test_eeq.f90:554:35: + + 554 | real(wp),allocatable :: fgb(:,:),fhb(:) + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../test/unit/test_eeq.f90:554:42: + + 554 | real(wp),allocatable :: fgb(:,:),fhb(:) + | 1 +Warning: Unused variable ‘fhb’ declared at (1) [-Wunused-variable] +../test/unit/test_eeq.f90:185:21: + + 185 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +../test/unit/test_eeq.f90:77:21: + + 77 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[55/67] Compiling Fortran object test/unit/tester.p/test_oniom.f90.o +../test/unit/test_oniom.f90:282:38: + + 282 | integer,allocatable :: idx_orig(:) + | 1 +Warning: Unused variable ‘idx_orig’ declared at (1) [-Wunused-variable] +../test/unit/test_oniom.f90:275:37: + + 275 | type(TMolecule) :: mol, inner_mol + | 1 +Warning: Unused variable ‘inner_mol’ declared at (1) [-Wunused-variable] +../test/unit/test_oniom.f90:281:40: + + 281 | real(wp),allocatable :: jacobian(:,:) + | 1 +Warning: Unused variable ‘jacobian’ declared at (1) [-Wunused-variable] +[56/67] Compiling Fortran object test/unit/tester.p/test_peeq.f90.o +../test/unit/test_peeq.f90:146:13: + + 146 | wfn%nel = idint(sum(mol%z)) - mol%chrg + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../test/unit/test_peeq.f90:110:25: + + 110 | logical :: okbas,diff + | 1 +Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] +[57/67] Compiling Fortran object test/unit/tester.p/test_tblite.f90.o +../test/unit/test_tblite.f90:238:0: + + 238 | subroutine test_gfn1_mindless_basic(error) + | +Warning: ‘test_gfn1_mindless_basic’ defined but not used [-Wunused-function] +[58/67] Compiling Fortran object test/unit/tester.p/test_gfn0.f90.o +../test/unit/test_gfn0.f90:102:37: + + 102 | logical :: okpar,okbas,exist,diff + | 1 +Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] +[59/67] Compiling Fortran object test/unit/tester.p/test_coulomb.f90.o +../test/unit/test_coulomb.f90:1507:18: + + 1507 | logical :: fail + | 1 +Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] +../test/unit/test_coulomb.f90:1335:18: + + 1335 | logical :: fail + | 1 +Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] +../test/unit/test_coulomb.f90:1174:18: + + 1174 | logical :: fail + | 1 +Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] +../test/unit/test_coulomb.f90:895:18: + + 895 | logical :: fail + | 1 +Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] +../test/unit/test_coulomb.f90:697:18: + + 697 | logical :: fail + | 1 +Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] +../test/unit/test_coulomb.f90:437:18: + + 437 | logical :: fail + | 1 +Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] +../test/unit/test_coulomb.f90:263:18: + + 263 | logical :: fail + | 1 +Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] +../test/unit/test_coulomb.f90:94:18: + + 94 | logical :: fail + | 1 +Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] +[60/67] Compiling Fortran object test/unit/tester.p/test_gfnff.f90.o +../test/unit/test_gfnff.f90:258:20: + + 258 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../test/unit/test_gfnff.f90:255:38: + + 255 | character(len=:),allocatable :: fnv + | 1 +Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable] +../test/unit/test_gfnff.f90:256:19: + + 256 | integer :: ipar + | 1 +Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable] +../test/unit/test_gfnff.f90:173:20: + + 173 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../test/unit/test_gfnff.f90:170:38: + + 170 | character(len=:),allocatable :: fnv + | 1 +Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable] +../test/unit/test_gfnff.f90:171:19: + + 171 | integer :: ipar + | 1 +Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable] +../test/unit/test_gfnff.f90:91:20: + + 91 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../test/unit/test_gfnff.f90:88:38: + + 88 | character(len=:),allocatable :: fnv + | 1 +Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable] +../test/unit/test_gfnff.f90:89:19: + + 89 | integer :: ipar + | 1 +Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable] +[61/67] Compiling Fortran object xtb.p/src_prog_main.F90.o +../src/prog/main.F90:21:7: + + 21 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +../src/prog/main.F90:21:7: + + 21 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘present’ at (1) is ignored [-Wsurprising] +../src/prog/main.F90:1215:24: + + 1215 | integer :: idum, ndum + | 1 +Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:124:33: + + 124 | type(chrg_parameter) :: chrgeq + | 1 +Warning: Unused variable ‘chrgeq’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:198:22: + + 198 | logical :: epr,diff,murks + | 1 +Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:188:19: + + 188 | real(wp) :: dum5,egap,etot,ipeashift + | 1 +Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:161:45: + + 161 | real(wp),allocatable :: dumdumdum (:,:,:) + | 1 +Warning: Unused variable ‘dumdumdum’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:198:17: + + 198 | logical :: epr,diff,murks + | 1 +Warning: Unused variable ‘epr’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:197:16: + + 197 | logical :: ex,okbas + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:204:21: + + 204 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:189:42: + + 189 | real(wp) :: zero,t0,t1,w0,w1,etot2,g298 + | 1 +Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:158:33: + + 158 | type(TxTBParameter) :: globpar + | 1 +Warning: Unused variable ‘globpar’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:202:23: + + 202 | logical :: newreader + | 1 +Warning: Unused variable ‘newreader’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:209:19: + + 209 | integer :: nproc + | 1 +Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:197:22: + + 197 | logical :: ex,okbas + | 1 +Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:208:38: + + 208 | integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM + | 1 +Warning: Unused variable ‘omp_get_num_threads’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:208:58: + + 208 | integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM + | 1 +Warning: Unused variable ‘omp_get_thread_num’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:162:33: + + 162 | real(wp),allocatable :: q (:) + | 1 +Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:163:34: + + 163 | real(wp),allocatable :: ql (:) + | 1 +Warning: Unused variable ‘ql’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:164:34: + + 164 | real(wp),allocatable :: qr (:) + | 1 +Warning: Unused variable ‘qr’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:189:22: + + 189 | real(wp) :: zero,t0,t1,w0,w1,etot2,g298 + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:189:25: + + 189 | real(wp) :: zero,t0,t1,w0,w1,etot2,g298 + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:208:17: + + 208 | integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM + | 1 +Warning: Unused variable ‘tid’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:189:28: + + 189 | real(wp) :: zero,t0,t1,w0,w1,etot2,g298 + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:189:31: + + 189 | real(wp) :: zero,t0,t1,w0,w1,etot2,g298 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/prog/main.F90:785:0: + + 785 | vomega=(ip+ea)**2/(8*(ip-ea)) + | +Warning: ‘ip’ may be used uninitialized in this function [-Wmaybe-uninitialized] +[62/67] Compiling Fortran object xtb.p/src_prog_primary.f90.o +[63/67] Linking target xtb +[64/67] Compiling Fortran object test/unit/tester.p/test_gfn1.f90.o +../test/unit/test_gfn1.f90:795:18: + + 795 | integer :: iMol + | 1 +Warning: Unused variable ‘imol’ declared at (1) [-Wunused-variable] +../test/unit/test_gfn1.f90:535:29: + + 535 | type(tb_pcem) :: pcem + | 1 +Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] +../test/unit/test_gfn1.f90:543:26: + + 543 | real(wp) :: stress(3,3) + | 1 +Warning: Unused variable ‘stress’ declared at (1) [-Wunused-variable] +../test/unit/test_gfn1.f90:100:31: + + 100 | logical :: okpar,okbas,diff,exitRun + | 1 +Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] +[65/67] Compiling Fortran object test/unit/tester.p/test_gfn2.f90.o +../test/unit/test_gfn2.f90:1014:18: + + 1014 | integer :: iMol + | 1 +Warning: Unused variable ‘imol’ declared at (1) [-Wunused-variable] +[66/67] Compiling Fortran object test/unit/tester.p/main.f90.o +[67/67] Linking target test/unit/tester diff --git a/subprojects/json-fortran-8.2.5.wrap b/subprojects/json-fortran-8.2.5.wrap new file mode 100644 index 000000000..f3675a6a6 --- /dev/null +++ b/subprojects/json-fortran-8.2.5.wrap @@ -0,0 +1,2 @@ +[wrap-redirect] +filename = mctc-lib/subprojects/json-fortran-8.2.5.wrap From fdd5d4508a1b2478b9679df3cb0fcd8c7a547cb4 Mon Sep 17 00:00:00 2001 From: demonic-daisy Date: Tue, 24 Oct 2023 16:07:17 +0200 Subject: [PATCH 06/11] extended subroutine sandwich_all to frag and list; plus error handling. --- src/constrain_param.f90 | 71 ++++++++++++++++----- src/prog/main.F90 | 1 + src/sphereparam.f90 | 135 ++++++++++++++++++++++++++++++++++++++-- 3 files changed, 188 insertions(+), 19 deletions(-) diff --git a/src/constrain_param.f90 b/src/constrain_param.f90 index 08832362d..f6211533f 100644 --- a/src/constrain_param.f90 +++ b/src/constrain_param.f90 @@ -49,6 +49,10 @@ !> ellipsoid: auto, !> ellipsoid: ,,,all !> ellipsoid: ,,, +!> sandwich: auto,all +!> sandwich: auto, +!> sandwich: ,all +!> sandwich: , !> $scan !> ... !> $end @@ -948,8 +952,8 @@ subroutine set_wall(env,key,val,nat,at,idMap,xyz) type(TIdentityMap), intent(in) :: idMap real(wp),intent(in) :: xyz(3,nat) - integer :: idum - real(wp) :: ddum,darray(3) + integer :: idum,i + real(wp) :: ddum,darray(3),min_z,max_z logical :: ldum integer :: list(nat),nlist integer :: tlist(nat),ntlist @@ -978,7 +982,7 @@ subroutine set_wall(env,key,val,nat,at,idMap,xyz) case default ! ignore, don't even think about raising them case('sphere') if (narg.lt.2) then - call env%warning("Not enough arguments to set up a spherical wall",source) + call env%error("Not enough arguments to set up a spherical wall",source) return endif ! part 1: get the sphere radius @@ -1000,11 +1004,11 @@ subroutine set_wall(env,key,val,nat,at,idMap,xyz) do iarg = 2, narg if (getListValue(env,trim(argv(iarg)),tlist,ntlist)) then if (nlist+ntlist.gt.nat) then - call env%warning("Too many atoms in list for spherical wall.",source) + call env%error("Too many atoms in list for spherical wall.",source) return ! something went wrong endif if (maxval(tlist(:ntlist)).gt.nat) then - call env%warning("Attempted to wall in a non-existing atom",source) + call env%error("Attempted to wall in a non-existing atom",source) cycle ! skip crappy input endif list(nlist+1:nlist+ntlist) = tlist @@ -1021,7 +1025,7 @@ subroutine set_wall(env,key,val,nat,at,idMap,xyz) case('ellipsoid') if (narg.lt.4) then - call env%warning("Not enough arguments to set up an ellipsoidal wall",source) + call env%error("Not enough arguments to set up an ellipsoidal wall",source) return endif ! part 1: get ellipsoid axis @@ -1050,11 +1054,11 @@ subroutine set_wall(env,key,val,nat,at,idMap,xyz) do iarg = 4, narg if (getListValue(env,trim(argv(iarg)),tlist,ntlist)) then if (nlist+ntlist.gt.nat) then - call env%warning("Too many atoms in list for spherical wall.",source) + call env%error("Too many atoms in list for spherical wall.",source) return ! something went wrong endif if (maxval(tlist(:ntlist)).gt.nat) then - call env%warning("Attempted to wall in a non-existing atom",source) + call env%error("Attempted to wall in a non-existing atom",source) cycle ! skip crappy input endif list(nlist+1:nlist+ntlist) = tlist @@ -1070,30 +1074,67 @@ subroutine set_wall(env,key,val,nat,at,idMap,xyz) '3(1x,f12.7,1x,"Å"))') radii*autoaa case('sandwich') - if (narg.lt.1) then - call env%warning("Not enough arguments to set up sandwich walls",source) + if (narg.lt.2) then + call env%error("Not enough arguments to set up sandwich walls",source) return endif ! part 1: get the sandwich distance wpot%sandwich = .true. set%do_cma_trafo = .true. center = 0.0_wp - number_walls=1 +! number_walls=1 call get_sphere_radius(nat,at,xyz,center,radius,do_trafo=.true.) if (trim(argv(1)).eq.'auto') then - radius=(maxval(xyz(3,:))-minval(xyz(3,:)))/2.0_wp !no need to set $cma in xcontrol, done automatically + radius=(maxval(xyz(3,:))-minval(xyz(3,:)))/2.0_wp ! need to set $cma in xcontrol, not done automatically wpot(1)%radius=radius else if (getValue(env,trim(argv(1)),ddum)) then radius = ddum !in Bohr!!! wpot(1)%radius=radius else - call env%warning("Undefined arguments for sandwich: ... in your xcontrol file!",source) + call env%error("Undefined arguments for sandwich: ... in your xcontrol file!",source) return ! something went wrong endif endif - call set_sphere_radius(radius,center) - write(env%unit,'("sandwich wallpotential with radius in A (diameter=2*radius) ",'//& + + ! part 2: get atoms + if (trim(argv(2)).eq.'all') then + call set_sphere_radius(radius,center) + else + do iarg = 2, narg + if (getListValue(env,trim(argv(iarg)),tlist,ntlist)) then + if (nlist+ntlist.gt.nat) then + call env%error("Too many atoms in list for spherical wall.",source) + return ! something went wrong + endif + if (maxval(tlist(:ntlist)).gt.nat) then + call env%error("Attempted to wall in a non-existing atom.",source) + cycle ! skip crappy input + endif + list(nlist+1:nlist+ntlist) = tlist + nlist = nlist + ntlist + + !get auto sandwich distance for list of atoms + max_z = 0.0_wp + min_z = 0.0_wp + do i = 1, nat + if (any(list == i)) then + max_z = max(max_z, xyz(3,i)) + min_z = min(min_z, xyz(3,i)) + end if + end do + radius=(max_z - min_z)/2.0_wp + wpot(1)%radius=radius + + else + ! warning already generated by get_list_value + return ! something went wrong + endif + enddo + call set_sphere_radius(radius,center,nlist,list) + endif + + write(env%unit,'("sandwich wallpotential with radius in A (diameter=2*radius+2*4A safety buffer) ",'//& '1x,f12.7,1x,"Å")') radius*autoaa end select diff --git a/src/prog/main.F90 b/src/prog/main.F90 index 2ae08a39e..3fba630dd 100644 --- a/src/prog/main.F90 +++ b/src/prog/main.F90 @@ -427,6 +427,7 @@ subroutine xtbMain(env, argParser) !> CONSTRAINTS & SCANS !> now we are at a point that we can check for requested constraints call read_userdata(xcontrol,env,mol) + call env%checkpoint("Improper Setup of Constraints&Scans ... job terminated") !> initialize metadynamics call load_metadynamic(metaset,mol%n,mol%at,mol%xyz) diff --git a/src/sphereparam.f90 b/src/sphereparam.f90 index e8443a7ff..4efbbd376 100644 --- a/src/sphereparam.f90 +++ b/src/sphereparam.f90 @@ -96,6 +96,12 @@ module xtb_sphereparam module procedure logfermi_cavity_all end interface logfermi_cavity + interface logfermi_cavity_sandwich + module procedure logfermi_cavity_sandwich_list + module procedure logfermi_cavity_sandwich_frag + module procedure logfermi_cavity_sandwich_all + end interface logfermi_cavity_sandwich + contains !! ======================================================================== @@ -441,7 +447,7 @@ subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& end subroutine logfermi_cavity_all -subroutine logfermi_cavity_sandwich(nat,at,xyz,temp,alpha,center,radius,& +subroutine logfermi_cavity_sandwich_all(nat,at,xyz,temp,alpha,center,radius,& & efix,gfix) use xtb_mctc_constants, only : kB use xtb_mctc_convert, only : autoaa @@ -492,7 +498,119 @@ subroutine logfermi_cavity_sandwich(nat,at,xyz,temp,alpha,center,radius,& enddo -end subroutine logfermi_cavity_sandwich +end subroutine logfermi_cavity_sandwich_all + +subroutine logfermi_cavity_sandwich_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& + & efix,gfix) + use xtb_mctc_constants, only : kB + use xtb_mctc_convert, only : autoaa + use xtb_splitparam + implicit none + integer, intent(in) :: nat + integer, intent(in) :: at(nat) + integer, intent(in) :: fragment + real(wp),intent(in) :: xyz(3,nat) + + real(wp),intent(in) :: temp ! temperature + real(wp),intent(in) :: alpha ! potential steepness (modified via "beta" in $wall block in xcontrol) + real(wp),intent(in) :: center(3) ! aufpunkt of wall potential (=0 after center-of-mass transformation) + real(wp),intent(in) :: radius(3) ! radius of sandwiches in Angstroem, sandwich diameter is 2*radius + + integer :: i + real(wp) :: r(3),r1,r2,R0,expterm1,expterm2,fermi1,fermi2,dist + + real(wp),intent(inout) :: efix + real(wp),intent(inout) :: gfix(3,nat) + + !!!!! don't reduce radius to less than "auto radius + 1.5A safety buffer" !!!!! + !============================================================================== + + R0 = minval(radius)+(4.0_wp/autoaa) !4A safety buffer equals >=1 NCI bond !~4A buffer also used for sphere and ellipsoid pot + + do i = 1, nat + if (splitlist(i).ne.fragment) cycle + r = xyz(:,i) - center !$cma must be set in xcontrol because sandwich pot is anisotropic and needs + !preferred z-axis in absolute coordinates + dist = r(3) + + if (dist.gt.R0) then !above sandwich border !constraining potential magnitude: + r1=dist-R0 !>0 + r2=abs(dist+R0)*(-1.0_wp) !<<0 + elseif (dist.lt.-R0) then !below sandwich border + r1=abs(dist-R0)*(-1.0_wp) !<<0 + r2=abs(dist+R0) !>0 + else !in between sandwich borders + r1=abs(dist-R0)*(-1.0_wp) !<0 + r2=abs(dist+R0)*(-1.0_wp) !<0 + end if + + expterm1 = exp(alpha*r1) + expterm2 = exp(alpha*r2) + fermi1 = 1.0_wp/(1.0_wp+expterm1) + fermi2 = 1.0_wp/(1.0_wp+expterm2) + efix = efix + kB*temp * (log(1.0_wp+expterm1)+log(1.0_wp+expterm2)) !efix=efix1+efix2 + gfix(:,i) = gfix(:,i) + kB*temp * alpha * r/(sqrt(sum(r**2))+1.0e-14_wp) *& + &(expterm1*fermi1+expterm2*fermi2) !gfix=gfix1+gfix2 + enddo + + +end subroutine logfermi_cavity_sandwich_frag + +subroutine logfermi_cavity_sandwich_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& + & efix,gfix) + use xtb_mctc_constants, only : kB + use xtb_mctc_convert, only : autoaa + implicit none + integer, intent(in) :: nat + integer, intent(in) :: at(nat) + real(wp),intent(in) :: xyz(3,nat) + integer, intent(in) :: nlist + integer, intent(in) :: list(nlist) + + real(wp),intent(in) :: temp ! temperature + real(wp),intent(in) :: alpha ! potential steepness (modified via "beta" in $wall block in xcontrol) + real(wp),intent(in) :: center(3) ! aufpunkt of wall potential (=0 after center-of-mass transformation) + real(wp),intent(in) :: radius(3) ! radius of sandwiches in Angstroem, sandwich diameter is 2*radius + + integer :: i,iat + real(wp) :: r(3),r1,r2,R0,expterm1,expterm2,fermi1,fermi2,dist + + real(wp),intent(inout) :: efix + real(wp),intent(inout) :: gfix(3,nat) + + !!!!! don't reduce radius to less than "auto radius + 1.5A safety buffer" !!!!! + !============================================================================== + + R0 = minval(radius)+(4.0_wp/autoaa) !4A safety buffer equals >=1 NCI bond !~4A buffer also used for sphere and ellipsoid pot + + do i = 1, nlist + iat=list(i) + r = xyz(:,iat) - center !$cma must be set in xcontrol because sandwich pot is anisotropic and needs + !preferred z-axis in absolute coordinates + dist = r(3) + + if (dist.gt.R0) then !above sandwich border !constraining potential magnitude: + r1=dist-R0 !>0 + r2=abs(dist+R0)*(-1.0_wp) !<<0 + elseif (dist.lt.-R0) then !below sandwich border + r1=abs(dist-R0)*(-1.0_wp) !<<0 + r2=abs(dist+R0) !>0 + else !in between sandwich borders + r1=abs(dist-R0)*(-1.0_wp) !<0 + r2=abs(dist+R0)*(-1.0_wp) !<0 + end if + + expterm1 = exp(alpha*r1) + expterm2 = exp(alpha*r2) + fermi1 = 1.0_wp/(1.0_wp+expterm1) + fermi2 = 1.0_wp/(1.0_wp+expterm2) + efix = efix + kB*temp * (log(1.0_wp+expterm1)+log(1.0_wp+expterm2)) !efix=efix1+efix2 + gfix(:,iat) = gfix(:,iat) + kB*temp * alpha * r/(sqrt(sum(r**2))+1.0e-14_wp) *& + &(expterm1*fermi1+expterm2*fermi2) !gfix=gfix1+gfix2 + enddo + + +end subroutine logfermi_cavity_sandwich_list !! ======================================================================== subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,& @@ -634,8 +752,17 @@ subroutine cavity_egrad(nat,at,xyz,efix,gfix) call logfermi_cavity(nat,at,xyz,nlist,wpot(i)%list,sphere_temp, & sphere_beta,wpot(i)%center,wpot(i)%radius,efix,gfix) else if (wpot(i)%sandwich) then - call logfermi_cavity_sandwich(nat,at,xyz,sphere_temp,sphere_beta, & - wpot(i)%center,wpot(i)%radius,efix,gfix) + if (wpot(i)%fragment.gt.0) then + call logfermi_cavity_sandwich(nat,at,xyz,wpot(i)%fragment,sphere_temp,sphere_beta, & + wpot(i)%center,wpot(i)%radius,efix,gfix) + else if (allocated(wpot(i)%list)) then + nlist = size(wpot(i)%list,1) + call logfermi_cavity_sandwich(nat,at,xyz,nlist,wpot(i)%list,sphere_temp, & + sphere_beta,wpot(i)%center,wpot(i)%radius,efix,gfix) + else + call logfermi_cavity_sandwich(nat,at,xyz,sphere_temp,sphere_beta, & + wpot(i)%center,wpot(i)%radius,efix,gfix) + end if else call logfermi_cavity(nat,at,xyz,sphere_temp,sphere_beta, & wpot(i)%center,wpot(i)%radius,efix,gfix) From dc4ac1dfe24eaf2821445bc96bab7b9ac2b3d744 Mon Sep 17 00:00:00 2001 From: demonic-daisy Date: Tue, 12 Dec 2023 13:51:43 +0100 Subject: [PATCH 07/11] updated xcontrol page by sandwich potential options --- man/xcontrol.7.adoc | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/man/xcontrol.7.adoc b/man/xcontrol.7.adoc index 4bc12d183..e403d1e81 100644 --- a/man/xcontrol.7.adoc +++ b/man/xcontrol.7.adoc @@ -534,6 +534,13 @@ $wall *ellipsoid*: auto|'real',auto|'real',auto|'real',all|'list',...:: set up a ellipsoid wall potential for all or the atoms in 'list' with the radii 'real' or an automatical determined sphere radius + If 'auto' is chosen for axes, sphere potential is applied, no ellipsoid!!! + +*sandwich*: auto|'real',all|'list',...:: + set up a sandwich wall potential for all or the atoms in 'list' + with the distance 'real' or an automatical determined sandwich distance + Always use sandwich potential together with $cma keyword!!! + Only potential=logfermi ist available. $write From e3627ead39692ae27983709a2d94b28c7f8bcada Mon Sep 17 00:00:00 2001 From: demonic-daisy <77638512+demonic-daisy@users.noreply.github.com> Date: Tue, 12 Dec 2023 14:21:54 +0100 Subject: [PATCH 08/11] Update xcontrol.7.adoc --- man/xcontrol.7.adoc | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/man/xcontrol.7.adoc b/man/xcontrol.7.adoc index e403d1e81..47a368a48 100644 --- a/man/xcontrol.7.adoc +++ b/man/xcontrol.7.adoc @@ -538,9 +538,9 @@ $wall *sandwich*: auto|'real',all|'list',...:: set up a sandwich wall potential for all or the atoms in 'list' - with the distance 'real' or an automatical determined sandwich distance + with the radius 'real' or an automatical determined sandwich radius in Bohr Always use sandwich potential together with $cma keyword!!! - Only potential=logfermi ist available. + Only potential=logfermi ist available. diameter=2*radius+2*4A safety buffer $write From 33f61f56acca66c643f85ff8a454896c9e0e571e Mon Sep 17 00:00:00 2001 From: albert <92109627+Albkat@users.noreply.github.com> Date: Tue, 12 Dec 2023 14:43:11 +0100 Subject: [PATCH 09/11] Delete subprojects/json-fortran-8.2.5.wrap --- subprojects/json-fortran-8.2.5.wrap | 2 -- 1 file changed, 2 deletions(-) delete mode 100644 subprojects/json-fortran-8.2.5.wrap diff --git a/subprojects/json-fortran-8.2.5.wrap b/subprojects/json-fortran-8.2.5.wrap deleted file mode 100644 index f3675a6a6..000000000 --- a/subprojects/json-fortran-8.2.5.wrap +++ /dev/null @@ -1,2 +0,0 @@ -[wrap-redirect] -filename = mctc-lib/subprojects/json-fortran-8.2.5.wrap From 875101686a628ce676713fc045c98b162e54645f Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Tue, 12 Dec 2023 16:05:52 +0100 Subject: [PATCH 10/11] Clean up dev files. Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- compilercommands.txt | 3 - ls.dat | 2660 ------------------------------------------ 2 files changed, 2663 deletions(-) delete mode 100644 compilercommands.txt delete mode 100644 ls.dat diff --git a/compilercommands.txt b/compilercommands.txt deleted file mode 100644 index 4bf402611..000000000 --- a/compilercommands.txt +++ /dev/null @@ -1,3 +0,0 @@ -meson setup build --buildtype release --optimization 2 -Dlapack=custom -Dfortran_link_args=" -L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl" -Dfortran_args=' -I"${MKLROOT}/include"' - -ninja -C build diff --git a/ls.dat b/ls.dat deleted file mode 100644 index 6ea496f97..000000000 --- a/ls.dat +++ /dev/null @@ -1,2660 +0,0 @@ -ninja: Entering directory `build' -[1/67] Compiling Fortran object libxtb.so.6.6.1.p/src_iff_iff_ini.f90.o -../src/iff/iff_ini.f90:580:14: - - 580 | iz = zeff(ia) - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/iff/iff_ini.f90:551:41: - - 551 | real(wp) :: aw(23, nat), covcn(nat) - | 1 -Warning: Unused variable ‘covcn’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:35: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:24: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:88:82: - - 88 | real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset - | 1 -Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:47: - - 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf - | 1 -Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:62: - - 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf - | 1 -Warning: Unused variable ‘c6ab2’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:28: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:86:50: - - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:81:39: - - 81 | integer, allocatable :: dum_at(:) - | 1 -Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:84:22: - - 84 | real(wp) :: edum, r(3), rr, rrr, r42, c6d4, tmp, thr, a1, a2, s8, ai, aj, p1, fc - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:86:29: - - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) - | 1 -Warning: Unused variable ‘freq1’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:86:42: - - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) - | 1 -Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:51: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:73: - - 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf - | 1 -Warning: Unused variable ‘gsolv_inf’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:45: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:105:23: - - 105 | logical :: linear - | 1 -Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:83:31: - - 83 | integer :: i, j, k, nfreq, np - | 1 -Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:104:24: - - 104 | character*4 pgroup - | 1 -Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:44:25: - - 44 | & pr) - | 1 -Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:42:51: - - 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& - | 1 -Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:42:57: - - 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& - | 1 -Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:85:68: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:58: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:39: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:62: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] -[2/67] Compiling Fortran object libxtb.so.6.6.1.p/src_gfnff_calculator.f90.o -../src/gfnff/calculator.f90:327:36: - - 327 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/gfnff/calculator.f90:299:52: - - 299 | subroutine print_gfnff_results(iunit,res_gff,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] -../src/gfnff/calculator.f90:185:19: - - 185 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/gfnff/calculator.f90:183:25: - - 183 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/gfnff/calculator.f90:142:63: - - 142 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/gfnff/calculator.f90:93:26: - - 93 | logical :: exist, okbas - | 1 -Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] -[3/67] Compiling Fortran object libxtb.so.6.6.1.p/src_xtb_calculator.f90.o -../src/xtb/calculator.f90:391:47: - - 391 | subroutine print_gfn2_results(iunit,res,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] -../src/xtb/calculator.f90:372:47: - - 372 | subroutine print_gfn1_results(iunit,res,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] -../src/xtb/calculator.f90:355:53: - - 355 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] -../src/xtb/calculator.f90:355:47: - - 355 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] -../src/xtb/calculator.f90:239:19: - - 239 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/xtb/calculator.f90:237:25: - - 237 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -[4/67] Compiling Fortran object libxtb.so.6.6.1.p/src_constrain_param.f90.o -../src/constrain_param.f90:1514:19: - - 1514 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1512:18: - - 1512 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1513:19: - - 1513 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1515:19: - - 1515 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1468:40: - - 1468 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1480:19: - - 1480 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1483:16: - - 1483 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1468:46: - - 1468 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1483:18: - - 1483 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1481:19: - - 1481 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1482:24: - - 1482 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1482:30: - - 1482 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1468:50: - - 1468 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1371:20: - - 1371 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1353:51: - - 1353 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1306:38: - - 1306 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1322:19: - - 1322 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1326:16: - - 1326 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1306:44: - - 1306 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1326:18: - - 1326 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1323:19: - - 1323 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1324:20: - - 1324 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1306:48: - - 1306 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1259:41: - - 1259 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1275:19: - - 1275 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1279:16: - - 1279 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1259:47: - - 1259 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1279:18: - - 1279 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1276:19: - - 1276 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1277:20: - - 1277 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1259:51: - - 1259 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1188:19: - - 1188 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1190:34: - - 1190 | integer, allocatable :: list(:) - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1174:48: - - 1174 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1096:39: - - 1096 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1109:19: - - 1109 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1096:45: - - 1096 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1110:19: - - 1110 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1096:49: - - 1096 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:952:29: - - 952 | real(wp) :: ddum,darray(3) - | 1 -Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:938:44: - - 938 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:953:19: - - 953 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:849:19: - - 849 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:404:20: - - 404 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:289:19: - - 289 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:284:16: - - 284 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:287:20: - - 287 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:268:47: - - 268 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:121:19: - - 121 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:116:15: - - 116 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:118:16: - - 118 | integer :: ic - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:119:16: - - 119 | integer :: ie - | 1 -Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:112:38: - - 112 | character(len=:),allocatable :: key - | 1 -Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:114:42: - - 114 | character(len=:),allocatable :: newname - | 1 -Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:113:38: - - 113 | character(len=:),allocatable :: val - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -[5/67] Compiling Fortran object libxtb.so.6.6.1.p/src_iff_calculator.f90.o -../src/iff/calculator.f90:161:39: - - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:28: - - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:34: - - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:45: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:40: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:57: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:66: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:70:35: - - 70 | integer, allocatable :: at(:) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:74:43: - - 74 | character(len=:), allocatable :: fnam - | 1 -Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:73:24: - - 73 | real(wp) :: molA_e,molB_e - | 1 -Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:73:31: - - 73 | real(wp) :: molA_e,molB_e - | 1 -Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] -[6/67] Compiling Fortran object libxtb.so.6.6.1.p/src_api_environment.f90.o -../src/api/environment.f90:191:43: - - 191 | subroutine setVerbosity_api(venv, verbosity) & - | 1 -Warning: Variable ‘verbosity’ at (1) is a dummy argument of the BIND(C) procedure ‘setverbosity_api’ but may not be C interoperable [-Wc-binding-type] -../src/api/environment.f90:102:0: - - 102 | end function checkEnvironment_api - | -Warning: ‘status’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/api/environment.f90:82:0: - - 82 | function checkEnvironment_api(venv) result(status) & - | -note: ‘status’ was declared here -[7/67] Compiling Fortran object libxtb.so.6.6.1.p/src_api_molecule.f90.o -../src/api/molecule.f90:124:28: - - 124 | real(wp) :: latvecs(3, 3) - | 1 -Warning: Unused variable ‘latvecs’ declared at (1) [-Wunused-variable] -[8/67] Compiling Fortran object libxtb.so.6.6.1.p/src_api_results.f90.o -[9/67] Compiling Fortran object libxtb.so.6.6.1.p/src_optimizer.f90.o -../src/optimizer.f90:527:20: - - 527 | parameter (r4dum=1.e-8) - | 1 -Warning: Change of value in conversion from ‘REAL(8)’ to ‘REAL(4)’ at (1) [-Wconversion] -../src/optimizer.f90:683:28: - - 683 | Aaug(1:npvar) = anc%hess - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/optimizer.f90:684:28: - - 684 | Aaug(npvar+1:npvar1-1) = gint - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/optimizer.f90:694:17: - - 694 | Uaug = Uaug/dsnrm - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/optimizer.f90:1018:16: - - 1018 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:799:19: - - 799 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:771:19: - - 771 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:519:33: - - 519 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in - | 1 -Warning: Unused variable ‘dnorm’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:520:33: - - 520 | real(wp) :: depred,echng,dummy,maxd,alp,gchng,smallreal,gnold - | 1 -Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:473:31: - - 473 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/optimizer.f90:517:16: - - 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:517:52: - - 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:517:43: - - 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:517:27: - - 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:517:30: - - 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:519:21: - - 519 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in - | 1 -Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:517:37: - - 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:517:46: - - 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:473:39: - - 473 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/optimizer.f90:518:49: - - 518 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:518:55: - - 518 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:518:52: - - 518 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:518:58: - - 518 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:519:48: - - 519 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in - | 1 -Warning: Unused variable ‘xdum’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:174:26: - - 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘amu2au’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:174:32: - - 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘au2cm’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:185:33: - - 185 | real(wp),allocatable :: aux(:) - | 1 -Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:182:34: - - 182 | real(wp),allocatable :: b (:,:) - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:174:47: - - 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:174:57: - - 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:152:18: - - 152 | real(wp) :: eel - | 1 -Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:175:45: - - 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:186:34: - - 186 | real(wp),allocatable :: hess(:) - | 1 -Warning: Unused variable ‘hess’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:38: - - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:32: - - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:44: - - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:52: - - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:177:53: - - 177 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii - | 1 -Warning: Unused variable ‘itry’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:187:35: - - 187 | integer, allocatable :: iwork(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:41: - - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:35: - - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:47: - - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:29: - - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘jjj’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:25: - - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:17: - - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:177:30: - - 177 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii - | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:171:27: - - 171 | type(scc_results) :: res - | 1 -Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:175:56: - - 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:174:19: - - 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:175:62: - - 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:175:59: - - 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:188:36: - - 188 | integer, allocatable :: totsym(:) - | 1 -Warning: Unused variable ‘totsym’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:175:68: - - 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:175:65: - - 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -[10/67] Compiling Fortran object libxtb.so.6.6.1.p/src_oniom.f90.o -../src/oniom.f90:1552:32: - - 1552 | integer, allocatable :: at(:) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1550:18: - - 1550 | integer :: i, j, n, k, pre_last - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1550:24: - - 1550 | integer :: i, j, n, k, pre_last - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1528:39: - - 1528 | function calculateCharge(self, env, mol, chk) result(chrg_model) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/oniom.f90:1550:21: - - 1550 | integer :: i, j, n, k, pre_last - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1550:34: - - 1550 | integer :: i, j, n, k, pre_last - | 1 -Warning: Unused variable ‘pre_last’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1504:15: - - 1504 | integer :: b - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1478:33: - - 1478 | subroutine checkfororder(env, mol, idx1, idx2, bond, hybrid) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/oniom.f90:1396:18: - - 1396 | integer :: i, j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1117:15: - - 1117 | integer :: i,j,k - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1117:17: - - 1117 | integer :: i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1117:19: - - 1117 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/oniom.f90:626:47: - - 626 | integer, allocatable :: brokenBondPairs(:,:) - | 1 -Warning: Unused variable ‘brokenbondpairs’ declared at (1) [-Wunused-variable] -../src/oniom.f90:643:31: - - 643 | integer :: i, j, k, pre_last, pre_last_out, iterator - | 1 -Warning: Unused variable ‘pre_last’ declared at (1) [-Wunused-variable] -../src/oniom.f90:643:45: - - 643 | integer :: i, j, k, pre_last, pre_last_out, iterator - | 1 -Warning: Unused variable ‘pre_last_out’ declared at (1) [-Wunused-variable] -../src/oniom.f90:571:36: - - 571 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/oniom.f90:571:25: - - 571 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/oniom.f90:571:31: - - 571 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] -../src/oniom.f90:256:27: - - 256 | integer :: i, coord_unit - | 1 -Warning: Unused variable ‘coord_unit’ declared at (1) [-Wunused-variable] -../src/oniom.f90:122:15: - - 122 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/oniom.f90:119:45: - - 119 | type(TOrcaCalculator), allocatable :: orca - | 1 -Warning: Unused variable ‘orca’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1572:0: - - 1572 | return - | -Warning: ‘chrg_model’ may be used uninitialized in this function [-Wmaybe-uninitialized] -[11/67] Compiling Fortran object libxtb.so.6.6.1.p/src_main_setup.f90.o -[12/67] Compiling Fortran object libxtb.so.6.6.1.p/src_main_defaults.f90.o -[13/67] Compiling Fortran object libxtb.so.6.6.1.p/src_api_calculator.f90.o -[14/67] Compiling Fortran object libxtb.so.6.6.1.p/src_iff_iff_prepare.f90.o -../src/iff/iff_prepare.f90:150:41: - - 150 | if (uhf(1) /= 0.0_wp) mol%uhf = uhf(1) - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/iff/iff_prepare.f90:153:41: - - 153 | if (uhf(2) /= 0.0_wp) mol%uhf = uhf(2) - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/iff/iff_prepare.f90:109:27: - - 109 | integer :: gsolvstate !Should be gas - | 1 -Warning: Unused variable ‘gsolvstate’ declared at (1) [-Wunused-variable] -../src/iff/iff_prepare.f90:61:35: - - 61 | integer, allocatable :: at(:) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/iff/iff_prepare.f90:62:40: - - 62 | real(wp), allocatable :: xyz(:, :) - | 1 -Warning: Unused variable ‘xyz’ declared at (1) [-Wunused-variable] -../src/iff/iff_prepare.f90:231:0: - - 231 | set%newdisp = newdisp_tmp - | -Warning: ‘newdisp_tmp’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/iff/iff_prepare.f90:230:0: - - 230 | set%mode_extrun = extrun_tmp - | -Warning: ‘extrun_tmp’ may be used uninitialized in this function [-Wmaybe-uninitialized] -[15/67] Compiling Fortran object libxtb.so.6.6.1.p/src_api_interface.f90.o -[16/67] Compiling Fortran object libxtb.so.6.6.1.p/src_relaxation_engine.f90.o -../src/relaxation_engine.f90:1003:24: - - 1003 | Aaug(i*(1+i)/2) = 1.0_wp / hdiag(i) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/relaxation_engine.f90:1005:28: - - 1005 | Aaug(npvar+1:npvar1-1) = g_anc - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/relaxation_engine.f90:635:21: - - 635 | hess(i,j) = hessp(ij) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/relaxation_engine.f90:636:21: - - 636 | hess(j,i) = hessp(ij) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/relaxation_engine.f90:676:35: - - 676 | where(abs(eig).gt.thr) eig = eig+damp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/relaxation_engine.f90:940:21: - - 940 | real(wp) :: depred - | 1 -Warning: Unused variable ‘depred’ declared at (1) [-Wunused-variable] -../src/relaxation_engine.f90:934:20: - - 934 | integer :: i,j,ij - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/relaxation_engine.f90:934:17: - - 934 | integer :: i,j,ij - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/relaxation_engine.f90:941:31: - - 941 | real(wp) :: max_displacement - | 1 -Warning: Unused variable ‘max_displacement’ declared at (1) [-Wunused-variable] -../src/relaxation_engine.f90:826:22: - - 826 | integer :: lastiter - | 1 -Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] -../src/relaxation_engine.f90:193:19: - - 193 | real(wp) :: time - | 1 -Warning: Unused variable ‘time’ declared at (1) [-Wunused-variable] -../src/relaxation_engine.f90:1320:0: - - 1320 | & - lat_apar * lat_gradient/lat_gnorm * lat_speed - | -Warning: ‘lat_gnorm’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/relaxation_engine.f90:1322:0: - - 1322 | lat_time_step = min(lat_time_step * opt%finc, max_tstep) - | -Warning: ‘lat_time_step’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/relaxation_engine.f90:1320:0: - - 1320 | & - lat_apar * lat_gradient/lat_gnorm * lat_speed - | -Warning: ‘lat_apar’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/relaxation_engine.f90:524:0: - - 524 | if (avconv%nlog > 0 .and. pr) then - | -Warning: ‘pr’ may be used uninitialized in this function [-Wmaybe-uninitialized] -[17/67] Compiling Fortran object libxtb.so.6.6.1.p/src_geoopt_driver.f90.o -[18/67] Compiling Fortran object libxtb.so.6.6.1.p/src_scan_driver.f90.o -../src/scan_driver.f90:55:20: - - 55 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[19/67] Compiling Fortran object libxtb.so.6.6.1.p/src_mdoptim.f90.o -../src/mdoptim.f90:55:16: - - 55 | real(wp) :: e,angtoau - | 1 -Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] -../src/mdoptim.f90:40:46: - - 40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/mdoptim.f90:59:13: - - 59 | logical ex, fail - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/mdoptim.f90:48:20: - - 48 | integer :: icall,maxiter - | 1 -Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] -../src/mdoptim.f90:40:55: - - 40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/mdoptim.f90:57:30: - - 57 | integer i,j,iz1,iz2,nall,ol - | 1 -Warning: Unused variable ‘ol’ declared at (1) [-Wunused-variable] -../src/mdoptim.f90:52:27: - - 52 | type(scc_results) :: res - | 1 -Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] -[20/67] Compiling Fortran object libxtb.so.6.6.1.p/src_getkopt.f90.o -../src/getkopt.f90:112:43: - - 112 | & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/getkopt.f90:132:53: - - 132 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/getkopt.f90:112:27: - - 112 | & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/getkopt.f90:41:27: - - 41 | & etot,g,sigma,acc) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/getkopt.f90:67:53: - - 67 | logical :: fail - | 1 -Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] -../src/getkopt.f90:62:53: - - 62 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[21/67] Compiling Fortran object libxtb.so.6.6.1.p/src_gfnff_struc_converter.f90.o -../src/gfnff/struc_converter.f90:159:17: - - 159 | set%md_hmass = hmass_in - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/gfnff/struc_converter.f90:26:38: - - 26 | & env,restart,mol,chk,egap,et,maxiter,maxcycle,& - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/gfnff/struc_converter.f90:67:54: - - 67 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/gfnff/struc_converter.f90:59:52: - - 59 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[22/67] Compiling Fortran object libxtb.so.6.6.1.p/src_screening.f90.o -../src/screening.f90:222:2: - - 222 | 99 write(*,*) - | 1 -Warning: Label 99 at (1) defined but not used [-Wunused-label] -../src/screening.f90:83:11: - - 83 | nall=set%ntemp_siman*set%time_md*1000/50 ! number of qmdff write outs - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/screening.f90:279:22: - - 279 | integer :: i,j,k,l,m,ndum,nstep,dumpstep - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/screening.f90:279:35: - - 279 | integer :: i,j,k,l,m,ndum,nstep,dumpstep - | 1 -Warning: Unused variable ‘nstep’ declared at (1) [-Wunused-variable] -../src/screening.f90:66:32: - - 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum - | 1 -Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable] -../src/screening.f90:71:23: - - 71 | logical :: checkrmsd - | 1 -Warning: Unused variable ‘checkrmsd’ declared at (1) [-Wunused-variable] -../src/screening.f90:65:27: - - 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss - | 1 -Warning: Unused variable ‘dens’ declared at (1) [-Wunused-variable] -../src/screening.f90:70:55: - - 70 | logical :: fail,equalrot2,ohbonded,include_enan,enan,ex - | 1 -Warning: Unused variable ‘enan’ declared at (1) [-Wunused-variable] -../src/screening.f90:65:22: - - 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss - | 1 -Warning: Unused variable ‘gnorm’ declared at (1) [-Wunused-variable] -../src/screening.f90:67:24: - - 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev - | 1 -Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] -../src/screening.f90:67:27: - - 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev - | 1 -Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] -../src/screening.f90:49:16: - - 49 | integer icall,maxiter - | 1 -Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] -../src/screening.f90:67:19: - - 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/screening.f90:67:39: - - 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/screening.f90:67:53: - - 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev - | 1 -Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] -../src/screening.f90:67:43: - - 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev - | 1 -Warning: Unused variable ‘nst’ declared at (1) [-Wunused-variable] -../src/screening.f90:68:24: - - 68 | integer :: nall,ntemp,ncnf1,icyc,maxoptiter - | 1 -Warning: Unused variable ‘ntemp’ declared at (1) [-Wunused-variable] -../src/screening.f90:70:37: - - 70 | logical :: fail,equalrot2,ohbonded,include_enan,enan,ex - | 1 -Warning: Unused variable ‘ohbonded’ declared at (1) [-Wunused-variable] -../src/screening.f90:66:23: - - 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/screening.f90:59:34: - - 59 | real(wp),allocatable :: rmat(:),eread(:) - | 1 -Warning: Unused variable ‘rmat’ declared at (1) [-Wunused-variable] -../src/screening.f90:66:28: - - 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum - | 1 -Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable] -../src/screening.f90:66:21: - - 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -[23/67] Compiling Fortran object libxtb.so.6.6.1.p/src_modef.f90.o -../src/modef.f90:98:7: - - 98 | tag=365*val(1) + 30.5*val(2) + val(3) ! actual date - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/modef.f90:561:15: - - 561 | integer n3,i,nprj - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:34: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘aa1’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:46: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘aa2’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:38: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘bb1’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:50: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘bb2’ declared at (1) [-Wunused-variable] -../src/modef.f90:67:71: - - 67 | real(wp),allocatable:: coord0(:,:), displ(:), xyzmin(:,:), bmat(:,:) - | 1 -Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:42: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘cc1’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:54: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘cc2’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:68: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] -../src/modef.f90:59:19: - - 59 | integer :: icall,maxiter - | 1 -Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] -../src/modef.f90:74:36: - - 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 - | 1 -Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] -../src/modef.f90:74:51: - - 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/modef.f90:80:31: - - 80 | logical :: ex,fail,vecupdate,scfonly,ldum,intermol - | 1 -Warning: Unused variable ‘vecupdate’ declared at (1) [-Wunused-variable] -[24/67] Compiling Fortran object libxtb.so.6.6.1.p/src_bias_path.f90.o -../src/bias_path.f90:862:31: - - 862 | real(wp) :: dum, ddot - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:863:31: - - 863 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:852:34: - - 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) - | 1 -Warning: Unused dummy argument ‘xyz0’ at (1) [-Wunused-dummy-argument] -../src/bias_path.f90:852:39: - - 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) - | 1 -Warning: Unused dummy argument ‘xyz1’ at (1) [-Wunused-dummy-argument] -../src/bias_path.f90:770:17: - - 770 | real(wp) fs_x0,fs_x1,fss_x0,fss_x1 - | 1 -Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:770:23: - - 770 | real(wp) fs_x0,fs_x1,fss_x0,fss_x1 - | 1 -Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:776:17: - - 776 | integer :: i,j,nf - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:771:14: - - 771 | real(wp) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:771:17: - - 771 | real(wp) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:771:20: - - 771 | real(wp) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:771:23: - - 771 | real(wp) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:771:26: - - 771 | real(wp) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:771:29: - - 771 | real(wp) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:602:28: - - 602 | real(wp) :: strecke_X_inc,temp_strecke_X,xyz_0(3),xyz_1(3),xyz_diff(3) - | 1 -Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:602:43: - - 602 | real(wp) :: strecke_X_inc,temp_strecke_X,xyz_0(3),xyz_1(3),xyz_diff(3) - | 1 -Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:564:43: - - 564 | real(wp), allocatable, dimension(:) :: v - | 1 -Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:525:15: - - 525 | integer :: i,j,k - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:526:25: - - 526 | integer :: modef, idat - | 1 -Warning: Unused variable ‘idat’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:514:34: - - 514 | subroutine metadyn_tsmode(n,sn,its,xyzpath,xyzact,kpull) - | 1 -Warning: Unused dummy argument ‘its’ at (1) [-Wunused-dummy-argument] -../src/bias_path.f90:525:17: - - 525 | integer :: i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:525:19: - - 525 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:526:19: - - 526 | integer :: modef, idat - | 1 -Warning: Unused variable ‘modef’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:524:36: - - 524 | real(wp), allocatable :: pvec1(:), pvec2(:) - | 1 -Warning: Unused variable ‘pvec1’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:524:46: - - 524 | real(wp), allocatable :: pvec1(:), pvec2(:) - | 1 -Warning: Unused variable ‘pvec2’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:514:42: - - 514 | subroutine metadyn_tsmode(n,sn,its,xyzpath,xyzact,kpull) - | 1 -Warning: Unused dummy argument ‘xyzpath’ at (1) [-Wunused-dummy-argument] -../src/bias_path.f90:88:18: - - 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr - | 1 -Warning: Unused variable ‘de_min’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:85:49: - - 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 - | 1 -Warning: Unused variable ‘distort’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:84:42: - - 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 - | 1 -Warning: Unused variable ‘drms’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:84:55: - - 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 - | 1 -Warning: Unused variable ‘dum0’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:84:50: - - 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 - | 1 -Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:88:32: - - 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr - | 1 -Warning: Unused variable ‘e_ed’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:88:37: - - 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr - | 1 -Warning: Unused variable ‘e_pr’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:86:57: - - 86 | real(wp) fnat,rmsd_prod_thr,alp_change,k_change,edrmsd,ppull - | 1 -Warning: Unused variable ‘edrmsd’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:30:65: - - 30 | subroutine bias_path(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) - | 1 -Warning: Unused dummy argument ‘epot’ at (1) [-Wunused-dummy-argument] -../src/bias_path.f90:91:18: - - 91 | logical fail,ex,done,degen - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:84:47: - - 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 - | 1 -Warning: Unused variable ‘gnew’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:85:55: - - 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 - | 1 -Warning: Unused variable ‘gnorm’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:88:27: - - 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr - | 1 -Warning: Unused variable ‘grad_min’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:82:26: - - 82 | integer ilog,ilog2,idat ! file handle - | 1 -Warning: Unused variable ‘idat’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:80:60: - - 80 | integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath - | 1 -Warning: Unused variable ‘maxcycle’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:81:28: - - 81 | integer np,iter,its,modef,run,npathk,tsmodeav,ialp,nrefine,nalp,imem(100) - | 1 -Warning: Unused variable ‘modef’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:80:22: - - 80 | integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:84:66: - - 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 - | 1 -Warning: Unused variable ‘rms2’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:80:32: - - 80 | integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath - | 1 -Warning: Unused variable ‘skip’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:85:23: - - 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:85:64: - - 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 - | 1 -Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:81:48: - - 81 | integer np,iter,its,modef,run,npathk,tsmodeav,ialp,nrefine,nalp,imem(100) - | 1 -Warning: Unused variable ‘tsmodeav’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:85:71: - - 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:85:74: - - 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 - | 1 -Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:85:17: - - 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 - | 1 -Warning: Unused variable ‘x3’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:85:30: - - 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/bias_path.f90:665:0: - - 665 | subroutine cqpath_repos_asym(n,x1,x2) - | -Warning: ‘cqpath_repos_asym’ defined but not used [-Wunused-function] -../src/bias_path.f90:698:0: - - 698 | subroutine cqpath_cube_spline(n,x,y,x2,y2) - | -Warning: ‘cqpath_cube_spline’ defined but not used [-Wunused-function] -../src/bias_path.f90:852:0: - - 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) - | -Warning: ‘cleanpath’ defined but not used [-Wunused-function] -../src/bias_path.f90:746:0: - - 746 | y2(i) = y_wert - | -Warning: ‘y_wert’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/bias_path.f90:737:0: - - 737 | real(wp) y_wert - | -note: ‘y_wert’ was declared here -[25/67] Compiling Fortran object libxtb.so.6.6.1.p/src_docking_search_nci.f90.o -../src/docking/search_nci.f90:41:7: - - 41 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -../src/docking/search_nci.f90:41:7: - - 41 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘present’ at (1) is ignored [-Wsurprising] -../src/docking/search_nci.f90:1150:24: - - 1150 | integer :: i, j, k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:1114:35: - - 1114 | subroutine constrain_xTB_gff(env, mol) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/docking/search_nci.f90:999:29: - - 999 | real(wp) :: e_tmp(nall), xyz_tmp(3, n, nall) - | 1 -Warning: Unused variable ‘e_tmp’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:124:32: - - 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:124:36: - - 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 - | 1 -Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:124:40: - - 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 - | 1 -Warning: Unused variable ‘a3’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:181:23: - - 181 | character*80 atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:144:30: - - 144 | type(TTopology) :: bonds - | 1 -Warning: Unused variable ‘bonds’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:121:51: - - 121 | real(wp) :: found_tmp(6), displ(6), c2(3, n2), f(6), bestsofar - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:68:90: - - 68 | & den1, den2, gab1, gab2, molA_e, molB_e, cprob, emin, coord, comb) - | 1 -Warning: Unused dummy argument ‘coord’ at (1) [-Wunused-dummy-argument] -../src/docking/search_nci.f90:68:83: - - 68 | & den1, den2, gab1, gab2, molA_e, molB_e, cprob, emin, coord, comb) - | 1 -Warning: Unused dummy argument ‘emin’ at (1) [-Wunused-dummy-argument] -../src/docking/search_nci.f90:122:79: - - 122 | real(wp) :: r,e,dx,dy,dz,xx1,yy1,zz1,bord,bord_rg,stepr3(3),stepr4,eshift - | 1 -Warning: Unused variable ‘eshift’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:157:26: - - 157 | real(wp) :: egap, et, etot, grad(3, n), sigma(3, 3) - | 1 -Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:142:38: - - 142 | type(TGFFCalculator) :: gff_calc - | 1 -Warning: Unused variable ‘gff_calc’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:164:47: - - 164 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 - | 1 -Warning: Unused variable ‘ichr’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:131:84: - - 131 | integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr - | 1 -Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:163:45: - - 163 | integer :: itemp = 64, iopt = 96, iprob = 30, ifinal = 31 - | 1 -Warning: Unused variable ‘iprob’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:164:61: - - 164 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 - | 1 -Warning: Unused variable ‘iscreen’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:129:70: - - 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) - | 1 -Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:164:22: - - 164 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 - | 1 -Warning: Unused variable ‘itopo’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:129:42: - - 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:131:49: - - 131 | integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr - | 1 -Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:131:55: - - 131 | integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr - | 1 -Warning: Unused variable ‘kkkk’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:129:60: - - 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) - | 1 -Warning: Unused variable ‘maxs’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:136:25: - - 136 | integer :: maxstruc - | 1 -Warning: Unused variable ‘maxstruc’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:174:23: - - 174 | integer :: minpos - | 1 -Warning: Unused variable ‘minpos’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:129:30: - - 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) - | 1 -Warning: Unused variable ‘nang’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:129:34: - - 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) - | 1 -Warning: Unused variable ‘nr’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:129:46: - - 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) - | 1 -Warning: Unused variable ‘ns’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:146:44: - - 146 | character(len=:), allocatable :: pfile - | 1 -Warning: Unused variable ‘pfile’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:124:28: - - 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 - | 1 -Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:128:20: - - 128 | real*4 :: r4 - | 1 -Warning: Unused variable ‘r4’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:126:43: - - 126 | real(wp) :: rmsd(n_opt*(n_opt + 1)/2) - | 1 -Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:124:68: - - 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:124:72: - - 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:172:23: - - 172 | real(wp) :: tmp_e - | 1 -Warning: Unused variable ‘tmp_e’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:124:64: - - 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 - | 1 -Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:135:25: - - 135 | logical :: tooclose - | 1 -Warning: Unused variable ‘tooclose’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:143:49: - - 143 | type(TGFFTopology) :: topo_backup, topo_xTB - | 1 -Warning: Unused variable ‘topo_xtb’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:124:76: - - 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:124:80: - - 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:137:35: - - 137 | character(len=100) :: warning - | 1 -Warning: Unused variable ‘warning’ declared at (1) [-Wunused-variable] -../src/docking/search_nci.f90:649:0: - - 649 | if (rprob(1)*au .lt. bestsofar) then - | -Warning: ‘bestsofar’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:166:0: - - 166 | real(wp), allocatable :: xyz_pocket(:, :, :) - | -Warning: ‘xyz_pocket.offset’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:166:0: Warning: ‘xyz_pocket.dim[2].stride’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:541:0: - - 541 | calc%topo%qfrag = topo_backup%qfrag - | -Warning: ‘topo_backup.qfrag.dim[0].ubound’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:541:0: Warning: ‘topo_backup.qfrag.dim[0].lbound’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:143:0: - - 143 | type(TGFFTopology) :: topo_backup, topo_xTB - | -Warning: ‘topo_backup.qfrag.offset’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:542:0: - - 542 | calc%topo%qa = topo_backup%qa - | -Warning: ‘topo_backup.qa.dim[0].ubound’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:542:0: Warning: ‘topo_backup.qa.dim[0].lbound’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:143:0: - - 143 | type(TGFFTopology) :: topo_backup, topo_xTB - | -Warning: ‘topo_backup.qa.offset’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:543:0: - - 543 | calc%topo%fraglist = topo_backup%fraglist - | -Warning: ‘topo_backup.fraglist.dim[0].ubound’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:543:0: Warning: ‘topo_backup.fraglist.dim[0].lbound’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:143:0: - - 143 | type(TGFFTopology) :: topo_backup, topo_xTB - | -Warning: ‘topo_backup.fraglist.offset’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:888:0: - - 888 | calc%topo%nb = topo_backup%nb - | -Warning: ‘topo_backup.nb.dim[1].ubound’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:143:0: - - 143 | type(TGFFTopology) :: topo_backup, topo_xTB - | -Warning: ‘topo_backup.nb.dim[1].lbound’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:143:0: Warning: ‘topo_backup.nb.dim[1].stride’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:143:0: Warning: ‘topo_backup.nb.dim[0].ubound’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:540:0: - - 540 | calc%topo%nb = topo_backup%nb - | -Warning: ‘topo_backup.nb.dim[0].lbound’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:143:0: - - 143 | type(TGFFTopology) :: topo_backup, topo_xTB - | -Warning: ‘topo_backup.nb.offset’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:892:0: - - 892 | calc%topo%nfrag = topo_backup%nfrag - | -Warning: ‘topo_backup.nfrag’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:887:0: - - 887 | calc%topo%nbond = topo_backup%nbond - | -Warning: ‘topo_backup.nbond’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:981:0: - - 981 | end subroutine docking_search - | -Warning: ‘.fnv’ may be used uninitialized in this function [-Wmaybe-uninitialized] -../src/docking/search_nci.f90:1016:0: - - 1016 | end subroutine sortxyz_e - | -note: ‘.fnv’ was declared here -[26/67] Linking static target libxtb.a -[27/67] Compiling Fortran object test/unit/tester.p/test_symmetry.f90.o -../test/unit/test_symmetry.f90:220:0: - - 220 | & ],[3,nat]) - | -Warning: ‘xyz.offset’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:220:0: Warning: ‘xyz.dim[0].lbound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:220:0: Warning: ‘xyz.dim[0].ubound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:220:0: Warning: ‘xyz.dim[1].lbound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:220:0: Warning: ‘xyz.dim[1].ubound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:129:0: - - 129 | & ],[3,nat]) - | -Warning: ‘xyz.offset’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:129:0: Warning: ‘xyz.dim[0].lbound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:129:0: Warning: ‘xyz.dim[0].ubound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:129:0: Warning: ‘xyz.dim[1].lbound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:129:0: Warning: ‘xyz.dim[1].ubound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:97:0: - - 97 | & ],[3,nat]) - | -Warning: ‘xyz.offset’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:97:0: Warning: ‘xyz.dim[0].lbound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:97:0: Warning: ‘xyz.dim[0].ubound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:97:0: Warning: ‘xyz.dim[1].lbound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:97:0: Warning: ‘xyz.dim[1].ubound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:61:0: - - 61 | & ],[3,nat]) - | -Warning: ‘xyz.offset’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:61:0: Warning: ‘xyz.dim[0].lbound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:61:0: Warning: ‘xyz.dim[0].ubound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:61:0: Warning: ‘xyz.dim[1].lbound’ is used uninitialized in this function [-Wuninitialized] -../test/unit/test_symmetry.f90:61:0: Warning: ‘xyz.dim[1].ubound’ is used uninitialized in this function [-Wuninitialized] -[28/67] Compiling Fortran object test/unit/tester.p/test_atomlist.f90.o -../test/unit/test_atomlist.f90:108:34: - - 108 | integer, allocatable :: list(:) - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../test/unit/test_atomlist.f90:93:42: - - 93 | character(len=:), allocatable :: string - | 1 -Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] -../test/unit/test_atomlist.f90:82:34: - - 82 | integer, allocatable :: list(:) - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../test/unit/test_atomlist.f90:81:42: - - 81 | character(len=:), allocatable :: string - | 1 -Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] -../test/unit/test_atomlist.f90:70:34: - - 70 | integer, allocatable :: list(:) - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../test/unit/test_atomlist.f90:69:42: - - 69 | character(len=:), allocatable :: string - | 1 -Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] -../test/unit/test_atomlist.f90:57:34: - - 57 | integer, allocatable :: list(:) - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../test/unit/test_atomlist.f90:56:42: - - 56 | character(len=:), allocatable :: string - | 1 -Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] -[29/67] Compiling Fortran object test/unit/tester.p/test_latticepoint.f90.o -[30/67] Linking target test/api/xtb_c_test -[31/67] Linking target libxtb.so.6.6.1 -[32/67] Compiling Fortran object test/unit/tester.p/test_molecule.f90.o -[33/67] Compiling Fortran object test/unit/tester.p/test_pbc_tools.f90.o -[34/67] Compiling Fortran object xtb.p/src_prog_submodules.f90.o -[35/67] Compiling Fortran object test/unit/tester.p/test_dipro.f90.o -[36/67] Compiling Fortran object xtb.p/src_prog_argparser.f90.o -[37/67] Compiling Fortran object test/unit/tester.p/test_wsc.f90.o -[38/67] Compiling Fortran object test/unit/tester.p/test_thermo.f90.o -../test/unit/test_thermo.f90:242:19: - - 242 | real(wp) :: etot, htot, gtot - | 1 -Warning: Unused variable ‘etot’ declared at (1) [-Wunused-variable] -../test/unit/test_thermo.f90:71:38: - - 71 | real(wp) :: eval3(3), coord3(3,nat) - | 1 -Warning: Unused variable ‘coord3’ declared at (1) [-Wunused-variable] -../test/unit/test_thermo.f90:71:23: - - 71 | real(wp) :: eval3(3), coord3(3,nat) - | 1 -Warning: Unused variable ‘eval3’ declared at (1) [-Wunused-variable] -[39/67] Compiling Fortran object test/unit/tester.p/test_docking.f90.o -../test/unit/test_docking.f90:67:19: - - 67 | integer :: at(n) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../test/unit/test_docking.f90:73:40: - - 73 | type(TMolecule) :: molA,molB,comb - | 1 -Warning: Unused variable ‘comb’ declared at (1) [-Wunused-variable] -../test/unit/test_docking.f90:79:20: - - 79 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../test/unit/test_docking.f90:75:18: - - 75 | integer :: i, j, k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../test/unit/test_docking.f90:75:21: - - 75 | integer :: i, j, k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../test/unit/test_docking.f90:68:23: - - 68 | real(wp) :: xyz(3,n) - | 1 -Warning: Unused variable ‘xyz’ declared at (1) [-Wunused-variable] -[40/67] Compiling Fortran object test/unit/tester.p/test_iff.f90.o -[41/67] Compiling Fortran object xtb.p/src_prog_info.f90.o -[42/67] Compiling Fortran object test/unit/tester.p/test_coordinationnumber.f90.o -[43/67] Compiling Fortran object test/unit/tester.p/test_repulsion.f90.o -../test/unit/test_repulsion.f90:218:18: - - 218 | logical :: fail - | 1 -Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] -../test/unit/test_repulsion.f90:86:18: - - 86 | logical :: fail - | 1 -Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] -[44/67] Compiling Fortran object test/unit/tester.p/molstock.f90.o -[45/67] Compiling Fortran object xtb.p/src_prog_thermo.f90.o -../src/prog/thermo.f90:23:7: - - 23 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -../src/prog/thermo.f90:23:7: - - 23 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘present’ at (1) is ignored [-Wsurprising] -[46/67] Compiling Fortran object test/unit/tester.p/test_cpx.f90.o -../test/unit/test_cpx.f90:39:37: - - 39 | type(err_type), allocatable :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../test/unit/test_cpx.f90:69:17: - - 69 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[47/67] Compiling Fortran object xtb.p/src_prog_irmod.f90.o -../src/prog/irmod.f90:23:7: - - 23 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -../src/prog/irmod.f90:23:7: - - 23 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘present’ at (1) is ignored [-Wsurprising] -../src/prog/irmod.f90:123:0: - - 123 | write(env%unit,*) "Dipole derivatives (DFTB+) read in from file '"//born//"' " - | -Warning: ‘.born’ may be used uninitialized in this function [-Wmaybe-uninitialized] -[48/67] Compiling Fortran object test/unit/tester.p/test_dftd3.f90.o -../test/unit/test_dftd3.f90:664:32: - - 664 | real(wp) :: er, el, eps(3, 3) - | 1 -Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd3.f90:661:53: - - 661 | real(wp), allocatable :: trans(:, :), trans2(:, :) - | 1 -Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd3.f90:488:32: - - 488 | real(wp) :: er, el, eps(3, 3) - | 1 -Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd3.f90:485:53: - - 485 | real(wp), allocatable :: trans(:, :), trans2(:, :) - | 1 -Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd3.f90:298:32: - - 298 | real(wp) :: er, el, eps(3, 3) - | 1 -Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd3.f90:295:53: - - 295 | real(wp), allocatable :: trans(:, :), trans2(:, :) - | 1 -Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd3.f90:113:32: - - 113 | real(wp) :: er, el, eps(3, 3) - | 1 -Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] -[49/67] Compiling Fortran object test/unit/tester.p/test_hessian.f90.o -[50/67] Compiling Fortran object xtb.p/src_prog_topology.f90.o -../src/prog/topology.f90:23:7: - - 23 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -../src/prog/topology.f90:23:7: - - 23 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘present’ at (1) is ignored [-Wsurprising] -../src/prog/topology.f90:149:45: - - 149 | character(len=:), allocatable :: flag, sec - | 1 -Warning: Unused variable ‘sec’ declared at (1) [-Wunused-variable] -[51/67] Compiling Fortran object test/unit/tester.p/test_vertical.f90.o -[52/67] Compiling Fortran object test/unit/tester.p/test_dftd4.f90.o -../test/unit/test_dftd4.f90:741:58: - - 741 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) - | 1 -Warning: Unused variable ‘dqdl’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd4.f90:741:45: - - 741 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) - | 1 -Warning: Unused variable ‘dqdr’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd4.f90:733:32: - - 733 | real(wp) :: er, el, eps(3, 3) - | 1 -Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd4.f90:741:32: - - 741 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) - | 1 -Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd4.f90:730:53: - - 730 | real(wp), allocatable :: trans(:, :), trans2(:, :) - | 1 -Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd4.f90:558:58: - - 558 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) - | 1 -Warning: Unused variable ‘dqdl’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd4.f90:558:45: - - 558 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) - | 1 -Warning: Unused variable ‘dqdr’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd4.f90:550:32: - - 550 | real(wp) :: er, el, eps(3, 3) - | 1 -Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd4.f90:558:32: - - 558 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) - | 1 -Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd4.f90:547:53: - - 547 | real(wp), allocatable :: trans(:, :), trans2(:, :) - | 1 -Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd4.f90:335:32: - - 335 | real(wp) :: er, el, eps(3, 3) - | 1 -Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd4.f90:332:53: - - 332 | real(wp), allocatable :: trans(:, :), trans2(:, :) - | 1 -Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] -../test/unit/test_dftd4.f90:120:32: - - 120 | real(wp) :: er, el, eps(3, 3) - | 1 -Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] -[53/67] Compiling Fortran object xtb.p/src_prog_dock.f90.o -../src/prog/dock.f90:31:7: - - 31 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -../src/prog/dock.f90:31:7: - - 31 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘present’ at (1) is ignored [-Wsurprising] -../src/prog/dock.f90:175:17: - - 175 | molA%uhf = uhf(1) - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/prog/dock.f90:176:17: - - 176 | molB%uhf = uhf(2) - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/prog/dock.f90:1047:36: - - 1047 | subroutine get_attractive_pot(env,comb) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/prog/dock.f90:1003:35: - - 1003 | subroutine get_repulsive_pot(env,xyz,comb) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/prog/dock.f90:959:22: - - 959 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:954:18: - - 954 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:956:19: - - 956 | integer :: ic - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:957:19: - - 957 | integer :: ie - | 1 -Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:950:41: - - 950 | character(len=:),allocatable :: key - | 1 -Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:952:45: - - 952 | character(len=:),allocatable :: newname - | 1 -Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:951:41: - - 951 | character(len=:),allocatable :: val - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:873:22: - - 873 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:866:18: - - 866 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:868:19: - - 868 | integer :: ic - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:869:19: - - 869 | integer :: ie - | 1 -Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:861:42: - - 861 | character(len=:), allocatable :: key - | 1 -Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:862:42: - - 862 | character(len=:), allocatable :: val - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:338:29: - - 338 | integer :: nFlags, idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:103:24: - - 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:95:44: - - 95 | integer :: nFiles, ftypeA, ftypeB, ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:106:21: - - 106 | integer :: i, j, k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:106:24: - - 106 | integer :: i, j, k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:103:32: - - 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/prog/dock.f90:103:47: - - 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various - | 1 -Warning: Unused variable ‘zeffqmdff’ declared at (1) [-Wunused-variable] -[54/67] Compiling Fortran object test/unit/tester.p/test_eeq.f90.o -../test/unit/test_eeq.f90:554:35: - - 554 | real(wp),allocatable :: fgb(:,:),fhb(:) - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../test/unit/test_eeq.f90:554:42: - - 554 | real(wp),allocatable :: fgb(:,:),fhb(:) - | 1 -Warning: Unused variable ‘fhb’ declared at (1) [-Wunused-variable] -../test/unit/test_eeq.f90:185:21: - - 185 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -../test/unit/test_eeq.f90:77:21: - - 77 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[55/67] Compiling Fortran object test/unit/tester.p/test_oniom.f90.o -../test/unit/test_oniom.f90:282:38: - - 282 | integer,allocatable :: idx_orig(:) - | 1 -Warning: Unused variable ‘idx_orig’ declared at (1) [-Wunused-variable] -../test/unit/test_oniom.f90:275:37: - - 275 | type(TMolecule) :: mol, inner_mol - | 1 -Warning: Unused variable ‘inner_mol’ declared at (1) [-Wunused-variable] -../test/unit/test_oniom.f90:281:40: - - 281 | real(wp),allocatable :: jacobian(:,:) - | 1 -Warning: Unused variable ‘jacobian’ declared at (1) [-Wunused-variable] -[56/67] Compiling Fortran object test/unit/tester.p/test_peeq.f90.o -../test/unit/test_peeq.f90:146:13: - - 146 | wfn%nel = idint(sum(mol%z)) - mol%chrg - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../test/unit/test_peeq.f90:110:25: - - 110 | logical :: okbas,diff - | 1 -Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] -[57/67] Compiling Fortran object test/unit/tester.p/test_tblite.f90.o -../test/unit/test_tblite.f90:238:0: - - 238 | subroutine test_gfn1_mindless_basic(error) - | -Warning: ‘test_gfn1_mindless_basic’ defined but not used [-Wunused-function] -[58/67] Compiling Fortran object test/unit/tester.p/test_gfn0.f90.o -../test/unit/test_gfn0.f90:102:37: - - 102 | logical :: okpar,okbas,exist,diff - | 1 -Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] -[59/67] Compiling Fortran object test/unit/tester.p/test_coulomb.f90.o -../test/unit/test_coulomb.f90:1507:18: - - 1507 | logical :: fail - | 1 -Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] -../test/unit/test_coulomb.f90:1335:18: - - 1335 | logical :: fail - | 1 -Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] -../test/unit/test_coulomb.f90:1174:18: - - 1174 | logical :: fail - | 1 -Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] -../test/unit/test_coulomb.f90:895:18: - - 895 | logical :: fail - | 1 -Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] -../test/unit/test_coulomb.f90:697:18: - - 697 | logical :: fail - | 1 -Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] -../test/unit/test_coulomb.f90:437:18: - - 437 | logical :: fail - | 1 -Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] -../test/unit/test_coulomb.f90:263:18: - - 263 | logical :: fail - | 1 -Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] -../test/unit/test_coulomb.f90:94:18: - - 94 | logical :: fail - | 1 -Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] -[60/67] Compiling Fortran object test/unit/tester.p/test_gfnff.f90.o -../test/unit/test_gfnff.f90:258:20: - - 258 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../test/unit/test_gfnff.f90:255:38: - - 255 | character(len=:),allocatable :: fnv - | 1 -Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable] -../test/unit/test_gfnff.f90:256:19: - - 256 | integer :: ipar - | 1 -Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable] -../test/unit/test_gfnff.f90:173:20: - - 173 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../test/unit/test_gfnff.f90:170:38: - - 170 | character(len=:),allocatable :: fnv - | 1 -Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable] -../test/unit/test_gfnff.f90:171:19: - - 171 | integer :: ipar - | 1 -Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable] -../test/unit/test_gfnff.f90:91:20: - - 91 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../test/unit/test_gfnff.f90:88:38: - - 88 | character(len=:),allocatable :: fnv - | 1 -Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable] -../test/unit/test_gfnff.f90:89:19: - - 89 | integer :: ipar - | 1 -Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable] -[61/67] Compiling Fortran object xtb.p/src_prog_main.F90.o -../src/prog/main.F90:21:7: - - 21 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -../src/prog/main.F90:21:7: - - 21 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘present’ at (1) is ignored [-Wsurprising] -../src/prog/main.F90:1215:24: - - 1215 | integer :: idum, ndum - | 1 -Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:124:33: - - 124 | type(chrg_parameter) :: chrgeq - | 1 -Warning: Unused variable ‘chrgeq’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:198:22: - - 198 | logical :: epr,diff,murks - | 1 -Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:188:19: - - 188 | real(wp) :: dum5,egap,etot,ipeashift - | 1 -Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:161:45: - - 161 | real(wp),allocatable :: dumdumdum (:,:,:) - | 1 -Warning: Unused variable ‘dumdumdum’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:198:17: - - 198 | logical :: epr,diff,murks - | 1 -Warning: Unused variable ‘epr’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:197:16: - - 197 | logical :: ex,okbas - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:204:21: - - 204 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:189:42: - - 189 | real(wp) :: zero,t0,t1,w0,w1,etot2,g298 - | 1 -Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:158:33: - - 158 | type(TxTBParameter) :: globpar - | 1 -Warning: Unused variable ‘globpar’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:202:23: - - 202 | logical :: newreader - | 1 -Warning: Unused variable ‘newreader’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:209:19: - - 209 | integer :: nproc - | 1 -Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:197:22: - - 197 | logical :: ex,okbas - | 1 -Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:208:38: - - 208 | integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM - | 1 -Warning: Unused variable ‘omp_get_num_threads’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:208:58: - - 208 | integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM - | 1 -Warning: Unused variable ‘omp_get_thread_num’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:162:33: - - 162 | real(wp),allocatable :: q (:) - | 1 -Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:163:34: - - 163 | real(wp),allocatable :: ql (:) - | 1 -Warning: Unused variable ‘ql’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:164:34: - - 164 | real(wp),allocatable :: qr (:) - | 1 -Warning: Unused variable ‘qr’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:189:22: - - 189 | real(wp) :: zero,t0,t1,w0,w1,etot2,g298 - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:189:25: - - 189 | real(wp) :: zero,t0,t1,w0,w1,etot2,g298 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:208:17: - - 208 | integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM - | 1 -Warning: Unused variable ‘tid’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:189:28: - - 189 | real(wp) :: zero,t0,t1,w0,w1,etot2,g298 - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:189:31: - - 189 | real(wp) :: zero,t0,t1,w0,w1,etot2,g298 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/prog/main.F90:785:0: - - 785 | vomega=(ip+ea)**2/(8*(ip-ea)) - | -Warning: ‘ip’ may be used uninitialized in this function [-Wmaybe-uninitialized] -[62/67] Compiling Fortran object xtb.p/src_prog_primary.f90.o -[63/67] Linking target xtb -[64/67] Compiling Fortran object test/unit/tester.p/test_gfn1.f90.o -../test/unit/test_gfn1.f90:795:18: - - 795 | integer :: iMol - | 1 -Warning: Unused variable ‘imol’ declared at (1) [-Wunused-variable] -../test/unit/test_gfn1.f90:535:29: - - 535 | type(tb_pcem) :: pcem - | 1 -Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -../test/unit/test_gfn1.f90:543:26: - - 543 | real(wp) :: stress(3,3) - | 1 -Warning: Unused variable ‘stress’ declared at (1) [-Wunused-variable] -../test/unit/test_gfn1.f90:100:31: - - 100 | logical :: okpar,okbas,diff,exitRun - | 1 -Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] -[65/67] Compiling Fortran object test/unit/tester.p/test_gfn2.f90.o -../test/unit/test_gfn2.f90:1014:18: - - 1014 | integer :: iMol - | 1 -Warning: Unused variable ‘imol’ declared at (1) [-Wunused-variable] -[66/67] Compiling Fortran object test/unit/tester.p/main.f90.o -[67/67] Linking target test/unit/tester From fa45f80a63b7109f114062b9ce24d0d1b510e12b Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Thu, 15 Feb 2024 17:29:45 +0100 Subject: [PATCH 11/11] Allow automated activation of cma for sandwich pot Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- man/xcontrol.7.adoc | 1 - src/prog/main.F90 | 9 ++++----- 2 files changed, 4 insertions(+), 6 deletions(-) diff --git a/man/xcontrol.7.adoc b/man/xcontrol.7.adoc index 47a368a48..4efe45116 100644 --- a/man/xcontrol.7.adoc +++ b/man/xcontrol.7.adoc @@ -539,7 +539,6 @@ $wall *sandwich*: auto|'real',all|'list',...:: set up a sandwich wall potential for all or the atoms in 'list' with the radius 'real' or an automatical determined sandwich radius in Bohr - Always use sandwich potential together with $cma keyword!!! Only potential=logfermi ist available. diameter=2*radius+2*4A safety buffer diff --git a/src/prog/main.F90 b/src/prog/main.F90 index a5d717efc..0ddbd9759 100644 --- a/src/prog/main.F90 +++ b/src/prog/main.F90 @@ -377,7 +377,10 @@ subroutine xtbMain(env, argParser) call init_metadyn(mol%n, metaset%maxsave) end if call load_rmsdbias(rmsdset, mol%n, mol%at, mol%xyz) - + ! ------------------------------------------------------------------------ + !> CONSTRAINTS & SCANS + !> now we are at a point that we can check for requested constraints + call read_userdata(xcontrol, env, mol) ! ------------------------------------------------------------------------ !> get some memory allocate (cn(mol%n), sat(mol%n), g(3, mol%n), source=0.0_wp) @@ -420,10 +423,6 @@ subroutine xtbMain(env, argParser) mol%info%two_dimensional = .false. end if - ! ------------------------------------------------------------------------ - !> CONSTRAINTS & SCANS - !> now we are at a point that we can check for requested constraints - call read_userdata(xcontrol, env, mol) !> initialize metadynamics call load_metadynamic(metaset, mol%n, mol%at, mol%xyz)