add env variable to control G2G algo

cp2k · Jan 29, 2024 · eaf75c5 · eaf75c5
1 parent 8865695
commit eaf75c5
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Showing 2 changed files with 25 additions and 3 deletions.
diff --git a/src/core/dbcsr_config.F b/src/core/dbcsr_config.F
@@ -166,6 +166,9 @@ MODULE dbcsr_config
       SET_PARAMETER_DEFAULT(USE_MEMPOOLS_CPU, CONF_PAR_LOGICAL, .FALSE.)
       SET_PARAMETER_DEFAULT(USE_MPI_ALLOCATOR, CONF_PAR_LOGICAL, .FALSE.)
       SET_PARAMETER_DEFAULT(TAS_SPLIT_FACTOR, CONF_PAR_REAL, 1.0_real_8)
+#if defined(__DBCSR_ACC_G2G)
+      SET_PARAMETER_DEFAULT(USE_ACC_G2G, CONF_PAR_LOGICAL, .TRUE.)
+#endif
    END TYPE dbcsr_config_type
 
    TYPE(dbcsr_config_type), PROTECTED, SAVE :: dbcsr_cfg = dbcsr_config_type() ! defaults
@@ -346,7 +349,8 @@ SUBROUTINE dbcsr_set_config( &
       accdrv_binning_nbins, &
       accdrv_binning_binsize, &
       use_mempools_cpu, &
-      tas_split_factor)
+      tas_split_factor, &
+      use_acc_g2g)
 
       CHARACTER(len=*), INTENT(IN), OPTIONAL             :: mm_driver
       LOGICAL, INTENT(IN), OPTIONAL                      :: use_mpi_allocator
@@ -374,6 +378,7 @@ SUBROUTINE dbcsr_set_config( &
                                                             accdrv_binning_binsize
       LOGICAL, INTENT(IN), OPTIONAL                      :: use_mempools_cpu
       REAL(KIND=real_8), INTENT(IN), OPTIONAL            :: tas_split_factor
+      LOGICAL, INTENT(IN), OPTIONAL                      :: use_acc_g2g
 
       INTEGER, SAVE                                      :: nthreads = 0
 
@@ -395,6 +400,11 @@ SUBROUTINE dbcsr_set_config( &
       CALL dbcsr_cfg%accdrv_binning_binsize%set(accdrv_binning_binsize)
       CALL dbcsr_cfg%use_mempools_cpu%set(use_mempools_cpu)
       CALL dbcsr_cfg%tas_split_factor%set(tas_split_factor)
+#if defined(__DBCSR_ACC_G2G)
+      CALL dbcsr_cfg%use_acc_g2g%set(use_acc_g2g)
+#else
+      MARK_USED(use_acc_g2g)
+#endif
 
       IF (0 == nthreads) THEN
          nthreads = 1
@@ -435,7 +445,8 @@ SUBROUTINE dbcsr_get_default_config( &
       accdrv_binning_nbins, &
       accdrv_binning_binsize, &
       use_mempools_cpu, &
-      tas_split_factor)
+      tas_split_factor, &
+      use_acc_g2g)
 !
       LOGICAL, INTENT(OUT), OPTIONAL                     :: use_mpi_allocator
       INTEGER, INTENT(OUT), OPTIONAL                     :: mm_stack_size, avg_elements_images, &
@@ -455,6 +466,7 @@ SUBROUTINE dbcsr_get_default_config( &
                                                             accdrv_binning_binsize
       LOGICAL, INTENT(OUT), OPTIONAL                     :: use_mempools_cpu
       REAL(KIND=real_8), INTENT(OUT), OPTIONAL           :: tas_split_factor
+      LOGICAL, INTENT(OUT), OPTIONAL                     :: use_acc_g2g
 
       IF (PRESENT(use_mpi_allocator)) use_mpi_allocator = dbcsr_cfg%use_mpi_allocator%defval
       IF (PRESENT(mm_stack_size)) mm_stack_size = dbcsr_cfg%mm_stack_size%defval
@@ -477,6 +489,11 @@ SUBROUTINE dbcsr_get_default_config( &
       IF (PRESENT(use_mempools_cpu)) use_mempools_cpu = dbcsr_cfg%use_mempools_cpu%defval
       IF (PRESENT(nstacks)) nstacks = dbcsr_cfg%n_stacks%defval
       IF (PRESENT(tas_split_factor)) tas_split_factor = dbcsr_cfg%tas_split_factor%defval
+#if defined(__DBCSR_ACC_G2G)
+      IF (PRESENT(use_acc_g2g)) use_acc_g2g = dbcsr_cfg%use_acc_g2g%defval
+#else
+      MARK_USED(use_acc_g2g)
+#endif
 
    END SUBROUTINE dbcsr_get_default_config
 
@@ -605,6 +622,11 @@ SUBROUTINE dbcsr_print_config(unit_nr)
          WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') &
             "DBCSR| ACC: Min. flop for processing", dbcsr_cfg%accdrv_min_flop_process%val, &
             dbcsr_cfg%accdrv_min_flop_process%print_source()
+#if defined(__DBCSR_ACC_G2G)
+         WRITE (UNIT=unit_nr, FMT='(1X,A,T80,L1,A4)') &
+            "DBCSR| ACC: Use G2G algorithm", dbcsr_cfg%use_acc_g2g%val, &
+            dbcsr_cfg%use_acc_g2g%print_source()
+#endif
          IF (dbcsr_cfg%accdrv_stack_sort%val) THEN
             WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') &
                "DBCSR| ACC: Min. flop for sorting", dbcsr_cfg%accdrv_min_flop_sort%val, &

diff --git a/src/mm/dbcsr_mm.F b/src/mm/dbcsr_mm.F
@@ -907,7 +907,7 @@ SUBROUTINE dbcsr_multiply_generic(transa, transb, &
       ELSE
          data_type = dbcsr_get_data_type(product_matrix)
 #if defined (__DBCSR_ACC_G2G)
-         IF (data_type .NE. dbcsr_type_real_8) THEN
+         IF (data_type .NE. dbcsr_type_real_8 .OR. (.NOT. dbcsr_cfg%use_acc_g2g%val)) THEN
             ! If G2G is enabled, norms have to be calculated on the GPU.
             ! Since the norms kernel expects only real_8 type data, we
             ! avoid using G2G for all other data types