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cp2k_info.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2020 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief some minimal info about CP2K, including its version and license
!> \par History
!> - created (2007-09, Joost VandeVondele)
!> - moved into this module information related to runtime:pid, user_name,
!> host_name, cwd, datx (2009-06, Teodoro Laino)
!> \author Joost VandeVondele
! **************************************************************************************************
MODULE cp2k_info
USE input_constants, ONLY: id_development_version,&
id_release_version
USE kinds, ONLY: default_path_length,&
default_string_length
USE machine, ONLY: m_datum,&
m_getcwd,&
m_getlog,&
m_getpid,&
m_hostnm
USE string_utilities, ONLY: integer_to_string
IMPLICIT NONE
PRIVATE
PUBLIC :: cp2k_year, cp2k_version, cp2k_home, id_cp2k_version, cp2k_flags
PUBLIC :: compile_arch, compile_date, compile_host, compile_revision
PUBLIC :: print_cp2k_license, get_runtime_info, write_restart_header
! the version string of CP2K intended to be adjust after releases and branches
#if defined(__RELEASE_VERSION)
INTEGER, PARAMETER :: id_cp2k_version = id_release_version ! (Uncomment for release version)
#else
INTEGER, PARAMETER :: id_cp2k_version = id_development_version ! (Uncomment for development version)
! INTEGER, PARAMETER :: id_cp2k_version = 2 ! (Uncomment for branch version)
#endif
#if defined(__COMPILE_REVISION)
CHARACTER(LEN=*), PARAMETER :: compile_revision = __COMPILE_REVISION
#else
CHARACTER(LEN=*), PARAMETER :: compile_revision = "unknown"
#endif
CHARACTER(LEN=*), PARAMETER :: version_nr = "8.0"
CHARACTER(LEN=*), PARAMETER :: cp2k_year = "2020"
CHARACTER(LEN=*), PARAMETER :: cp2k_version = "CP2K version "//TRIM(version_nr)
CHARACTER(LEN=*), PARAMETER :: cp2k_home = "https://www.cp2k.org/"
! compile time information
#if defined(__COMPILE_ARCH)
CHARACTER(LEN=*), PARAMETER :: compile_arch = __COMPILE_ARCH
#else
CHARACTER(LEN=*), PARAMETER :: compile_arch = "unknown: -D__COMPILE_ARCH=?"
#endif
#if defined(__COMPILE_DATE)
CHARACTER(LEN=*), PARAMETER :: compile_date = __COMPILE_DATE
#else
CHARACTER(LEN=*), PARAMETER :: compile_date = "unknown: -D__COMPILE_DATE=?"
#endif
#if defined(__COMPILE_HOST)
CHARACTER(LEN=*), PARAMETER :: compile_host = __COMPILE_HOST
#else
CHARACTER(LEN=*), PARAMETER :: compile_host = "unknown: -D__COMPILE_HOST=?"
#endif
! Local runtime informations
CHARACTER(LEN=26), PUBLIC :: r_datx
CHARACTER(LEN=default_path_length), PUBLIC :: r_cwd
CHARACTER(LEN=default_string_length), PUBLIC :: r_host_name, r_user_name
INTEGER, PUBLIC :: r_pid
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp2k_info'
CONTAINS
! **************************************************************************************************
!> \brief list all compile time options that influence the capabilities of cp2k.
!> All new flags should be added here (and be unique grep-able)
!> \return ...
! **************************************************************************************************
FUNCTION cp2k_flags() RESULT(flags)
CHARACTER(len=10*default_string_length) :: flags
CHARACTER(len=default_string_length) :: tmp_str
flags = "cp2kflags:"
! Ensure that tmp_str is used to silence compiler warnings
tmp_str = ""
flags = TRIM(flags)//TRIM(tmp_str)
#if defined(NDEBUG)
flags = TRIM(flags)//" ndebug"
#endif
!$ flags = TRIM(flags)//" omp"
#if defined(__LIBINT)
flags = TRIM(flags)//" libint"
#endif
#if defined(__FFTW3)
flags = TRIM(flags)//" fftw3"
#endif
#if defined(__LIBXC)
flags = TRIM(flags)//" libxc"
#endif
#if defined(__LIBPEXSI)
flags = TRIM(flags)//" pexsi"
#endif
#if defined(__ELPA)
flags = TRIM(flags)//" elpa"
#endif
#if defined(__parallel)
flags = TRIM(flags)//" parallel"
#if !defined(__MPI_VERSION) || (__MPI_VERSION > 2)
flags = TRIM(flags)//" mpi3"
#else
flags = TRIM(flags)//" mpi2"
#endif
#endif
#if defined(__SCALAPACK)
flags = TRIM(flags)//" scalapack"
#endif
#if defined(__QUIP)
flags = TRIM(flags)//" quip"
#endif
#if defined(__ACC)
flags = TRIM(flags)//" acc"
#endif
#if defined(__PW_CUDA)
flags = TRIM(flags)//" pw_cuda"
#endif
#if defined(__PW_FPGA)
flags = TRIM(flags)//" pw_fpga"
#endif
#if defined(__PW_FPGA_SP)
flags = TRIM(flags)//" pw_fpga_sp"
#endif
#if defined(__HAS_PATCHED_CUFFT_70)
flags = TRIM(flags)//" patched_cufft_70"
#endif
#if defined __HAS_smm_vec
flags = TRIM(flags)//" smm_vec"
#endif
#if defined __HAS_smm_snn
flags = TRIM(flags)//" smm_snn"
#endif
#if defined __HAS_smm_snt
flags = TRIM(flags)//" smm_snt"
#endif
#if defined __HAS_smm_stn
flags = TRIM(flags)//" smm_stn"
#endif
#if defined __HAS_smm_stt
flags = TRIM(flags)//" smm_stt"
#endif
#if defined __HAS_smm_znn
flags = TRIM(flags)//" smm_znn"
#endif
#if defined __HAS_smm_znt
flags = TRIM(flags)//" smm_znt"
#endif
#if defined __HAS_smm_ztn
flags = TRIM(flags)//" smm_ztn"
#endif
#if defined __HAS_smm_ztt
flags = TRIM(flags)//" smm_ztt"
#endif
#if defined __HAS_smm_cnn
flags = TRIM(flags)//" smm_cnn"
#endif
#if defined __HAS_smm_cnt
flags = TRIM(flags)//" smm_cnt"
#endif
#if defined __HAS_smm_ctn
flags = TRIM(flags)//" smm_ctn"
#endif
#if defined __HAS_smm_ctt
flags = TRIM(flags)//" smm_ctt"
#endif
#if defined __HAS_smm_dnn
flags = TRIM(flags)//" smm_dnn"
#endif
#if defined __HAS_smm_dnt
flags = TRIM(flags)//" smm_dnt"
#endif
#if defined __HAS_smm_dtn
flags = TRIM(flags)//" smm_dtn"
#endif
#if defined __HAS_smm_dtt
flags = TRIM(flags)//" smm_dtt"
#endif
IF (INDEX(flags, " smm_") > 0) THEN
flags = TRIM(flags)//" smm"
ENDIF
#if defined __LIBXSMM
flags = TRIM(flags)//" xsmm"
#endif
#if defined __CRAY_PM_ACCEL_ENERGY
flags = TRIM(flags)//" cray_pm_accel_energy"
#endif
#if defined __CRAY_PM_ENERGY
flags = TRIM(flags)//" cray_pm_energy"
#endif
#if defined __CRAY_PM_FAKE_ENERGY
flags = TRIM(flags)//" cray_pm_fake_energy"
#endif
#if defined __CUDA_PROFILING
flags = TRIM(flags)//" cuda_profiling"
#endif
#if defined __DBCSR_ACC
flags = TRIM(flags)//" dbcsr_acc"
#endif
#if defined __HAS_LIBGRID
flags = TRIM(flags)//" libgrid"
#endif
#if defined __MAX_CONTR
CALL integer_to_string(__MAX_CONTR, tmp_str)
flags = TRIM(flags)//" max_contr="//TRIM(tmp_str)
#endif
#if defined __NO_IPI_DRIVER
flags = TRIM(flags)//" no_ipi_driver"
#endif
#if defined __NO_MPI_THREAD_SUPPORT_CHECK
flags = TRIM(flags)//" no_mpi_thread_support_check"
#endif
#if defined __NO_STATM_ACCESS
flags = TRIM(flags)//" no_statm_access"
#endif
#if defined __MINGW
flags = TRIM(flags)//" mingw"
#endif
#if defined __PW_CUDA_NO_HOSTALLOC
flags = TRIM(flags)//" pw_cuda_no_hostalloc"
#endif
#if defined __STATM_RESIDENT
flags = TRIM(flags)//" statm_resident"
#endif
#if defined __STATM_TOTAL
flags = TRIM(flags)//" statm_total"
#endif
#if defined __PLUMED2
flags = TRIM(flags)//" plumed2"
#endif
#if defined __HAS_IEEE_EXCEPTIONS
flags = TRIM(flags)//" has_ieee_exceptions"
#endif
#if defined __NO_ABORT
flags = TRIM(flags)//" no_abort"
#endif
#if defined __SPGLIB
flags = TRIM(flags)//" spglib"
#endif
#if defined __ACCELERATE
flags = TRIM(flags)//" accelerate"
#endif
#if defined __MKL
flags = TRIM(flags)//" mkl"
#endif
#if defined __SIRIUS
flags = TRIM(flags)//" sirius"
#endif
#if defined __CHECK_DIAG
flags = TRIM(flags)//" check_diag"
#endif
END FUNCTION cp2k_flags
! **************************************************************************************************
!> \brief ...
!> \param iunit ...
! **************************************************************************************************
SUBROUTINE print_cp2k_license(iunit)
INTEGER :: iunit
WRITE (iunit, '(T2,A)') '!-----------------------------------------------------------------------------!'
WRITE (iunit, '(T2,A)') '! !'
WRITE (iunit, '(T2,A)') '! CP2K: A general program to perform molecular dynamics simulations !'
WRITE (iunit, '(T2,A)') '! Copyright (C) 2000, 2001, 2002, 2003 CP2K developers group !'
WRITE (iunit, '(T2,A)') '! Copyright (C) 2004, 2005, 2006, 2007 CP2K developers group !'
WRITE (iunit, '(T2,A)') '! Copyright (C) 2008, 2009, 2010, 2011 CP2K developers group !'
WRITE (iunit, '(T2,A)') '! Copyright (C) 2012, 2013, 2014, 2015 CP2K developers group !'
WRITE (iunit, '(T2,A)') '! Copyright (C) 2016, 2017, 2018, 2019 CP2K developers group !'
WRITE (iunit, '(T2,A)') '! Copyright (C) 2020 CP2K developers group !'
WRITE (iunit, '(T2,A)') '! !'
WRITE (iunit, '(T2,A)') '! This program is free software; you can redistribute it and/or modify !'
WRITE (iunit, '(T2,A)') '! it under the terms of the GNU General Public License as published by !'
WRITE (iunit, '(T2,A)') '! the Free Software Foundation; either version 2 of the License, or !'
WRITE (iunit, '(T2,A)') '! (at your option) any later version. !'
WRITE (iunit, '(T2,A)') '! !'
WRITE (iunit, '(T2,A)') '! This program is distributed in the hope that it will be useful, !'
WRITE (iunit, '(T2,A)') '! but WITHOUT ANY WARRANTY; without even the implied warranty of !'
WRITE (iunit, '(T2,A)') '! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the !'
WRITE (iunit, '(T2,A)') '! GNU General Public License for more details. !'
WRITE (iunit, '(T2,A)') '! !'
WRITE (iunit, '(T2,A)') '! You should have received a copy of the GNU General Public License !'
WRITE (iunit, '(T2,A)') '! along with this program; if not, write to the Free Software !'
WRITE (iunit, '(T2,A)') '! Foundation, Inc., 51 Franklin Street, Fifth Floor, !'
WRITE (iunit, '(T2,A)') '! Boston, MA 02110-1301, USA. !'
WRITE (iunit, '(T2,A)') '! !'
WRITE (iunit, '(T2,A)') '! See also https://www.fsf.org/licensing/licenses/gpl.html !'
WRITE (iunit, '(T2,A)') '! !'
WRITE (iunit, '(T2,A)') '!-----------------------------------------------------------------------------!'
WRITE (iunit, '(T2,A)') '! CP2K, including its sources and pointers to the authors !'
WRITE (iunit, '(T2,A)') '! can be found at https://www.cp2k.org/ !'
WRITE (iunit, '(T2,A)') '!-----------------------------------------------------------------------------!'
END SUBROUTINE print_cp2k_license
! **************************************************************************************************
!> \brief ...
! **************************************************************************************************
SUBROUTINE get_runtime_info()
r_datx = ""
r_cwd = ""
r_host_name = ""
r_user_name = ""
r_pid = -1
CALL m_getpid(r_pid)
CALL m_getlog(r_user_name)
CALL m_hostnm(r_host_name)
CALL m_datum(r_datx)
CALL m_getcwd(r_cwd)
END SUBROUTINE
! **************************************************************************************************
!> \brief Writes the header for the restart file
!> \param iunit ...
!> \par History
!> 01.2008 [created] - Split from write_restart
!> \author Teodoro Laino - University of Zurich - 01.2008
! **************************************************************************************************
SUBROUTINE write_restart_header(iunit)
INTEGER, INTENT(IN) :: iunit
CHARACTER(LEN=*), PARAMETER :: routineN = 'write_restart_header', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=256) :: cwd, datx
CALL m_datum(datx)
CALL m_getcwd(cwd)
WRITE (UNIT=iunit, FMT="(T2,A)") "# Version information for this restart file "
WRITE (UNIT=iunit, FMT="(T2,A)") "# current date "//TRIM(datx)
WRITE (UNIT=iunit, FMT="(T2,A)") "# current working dir "//TRIM(cwd)
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Program compiled at", &
ADJUSTR(compile_date(1:MIN(50, LEN(compile_date))))
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Program compiled on", &
ADJUSTR(compile_host(1:MIN(50, LEN(compile_host))))
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Program compiled for", &
ADJUSTR(compile_arch(1:MIN(50, LEN(compile_arch))))
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Source code revision number", &
ADJUSTR(compile_revision)
END SUBROUTINE write_restart_header
END MODULE cp2k_info