cp2k · hfp · Oct 16, 2024 · Oct 16, 2024
diff --git a/src/acc/cuda/dbcsr_cuda_profiling.F b/src/acc/cuda/dbcsr_cuda_profiling.F
@@ -17,7 +17,7 @@ MODULE dbcsr_cuda_profiling
                           int_8
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
+!$ USE OMP_LIB, ONLY: omp_get_thread_num
 
    IMPLICIT NONE
 

diff --git a/src/base/dbcsr_machine.F b/src/base/dbcsr_machine.F
@@ -17,7 +17,7 @@ MODULE dbcsr_machine
       m_abort, m_chdir, m_flush_internal => m_flush, m_getarg, m_getcwd, m_getlog, m_getpid, &
       m_hostnm, m_iargc, m_memory, m_memory_details, m_memory_max, m_mov, m_procrun
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads, OMP_GET_WTIME
+!$ USE OMP_LIB, ONLY: omp_get_wtime
 
    IMPLICIT NONE
 
@@ -100,7 +100,7 @@ FUNCTION m_walltime() RESULT(wt)
          wt = (REAL(count, KIND=dp) + REAL(cycles, KIND=dp)*(1.0_dp + REAL(count_max, KIND=dp))) &
               /REAL(count_rate, KIND=dp)
 !$    ELSE
-!$       wt = OMP_GET_WTIME()
+!$       wt = omp_get_wtime()
 !$    END IF
 #endif
    END FUNCTION m_walltime

diff --git a/src/block/dbcsr_block_access.F b/src/block/dbcsr_block_access.F
@@ -62,7 +62,7 @@ MODULE dbcsr_block_access
                           real_8
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
+!$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads
 
    IMPLICIT NONE
 

diff --git a/src/block/dbcsr_block_operations.F b/src/block/dbcsr_block_operations.F
@@ -30,7 +30,6 @@ MODULE dbcsr_block_operations
                           sp
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
    IMPLICIT NONE
 #if defined(__LIBXSMM) && TO_VERSION(1, 10) < TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR)
 #  define __LIBXSMM_BLOCKOPS

diff --git a/src/block/dbcsr_iterator_operations.F b/src/block/dbcsr_iterator_operations.F
@@ -31,7 +31,7 @@ MODULE dbcsr_iterator_operations
                           real_8
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads, omp_in_parallel
+!$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads, omp_in_parallel
 
    IMPLICIT NONE
 

diff --git a/src/core/dbcsr_lib.F b/src/core/dbcsr_lib.F
@@ -56,8 +56,6 @@ MODULE dbcsr_lib
 
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads
-
 #if defined (__DBCSR_ACC)
    USE ISO_C_BINDING, ONLY: C_INT
 #endif

diff --git a/src/core/dbcsr_methods.F b/src/core/dbcsr_methods.F
@@ -27,7 +27,6 @@ MODULE dbcsr_methods
       dbcsr_type_real_8, dbcsr_type_symmetric, dbcsr_work_type
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
    IMPLICIT NONE
 
    PRIVATE

diff --git a/src/core/dbcsr_types.F b/src/core/dbcsr_types.F
@@ -24,8 +24,6 @@ MODULE dbcsr_types
                           int_8
    USE dbcsr_mpiwrap, ONLY: mp_comm_type, mp_comm_null
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
-
    IMPLICIT NONE
    PRIVATE
 

diff --git a/src/data/dbcsr_data_methods_low.F b/src/data/dbcsr_data_methods_low.F
@@ -30,8 +30,6 @@ MODULE dbcsr_data_methods_low
                           real_8
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
-
    IMPLICIT NONE
 
    PRIVATE

diff --git a/src/data/dbcsr_data_operations.F b/src/data/dbcsr_data_operations.F
@@ -30,8 +30,6 @@ MODULE dbcsr_data_operations
                           dbcsr_type_real_8
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
-
    IMPLICIT NONE
 
    PRIVATE

diff --git a/src/data/dbcsr_data_types.F b/src/data/dbcsr_data_types.F
@@ -15,7 +15,7 @@ MODULE dbcsr_data_types
    USE dbcsr_kinds, ONLY: &
       dp, int_4, int_4_size, int_8, int_8_size, real_4, real_4_size, real_8, real_8_size
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads, omp_lock_kind
+!$ USE OMP_LIB, ONLY: omp_lock_kind
 
 #include "base/dbcsr_base_uses.f90"
 

diff --git a/src/data/dbcsr_mem_methods.F b/src/data/dbcsr_mem_methods.F
@@ -22,8 +22,7 @@ MODULE dbcsr_mem_methods
                                dbcsr_memtype_type
    USE dbcsr_kinds, ONLY: dp
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads, &
-!$                    omp_set_lock, omp_unset_lock, omp_init_lock, omp_lock_kind, omp_destroy_lock
+!$ USE OMP_LIB, ONLY: omp_set_lock, omp_unset_lock, omp_init_lock, omp_destroy_lock
 
 #include "base/dbcsr_base_uses.f90"
 

diff --git a/src/dbcsr_api.F b/src/dbcsr_api.F
@@ -140,7 +140,6 @@ MODULE dbcsr_api
                           real_4, &
                           real_8
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
 #include "base/dbcsr_base_uses.f90"
 
    IMPLICIT NONE

diff --git a/src/dist/dbcsr_dist_methods.F b/src/dist/dbcsr_dist_methods.F
@@ -39,7 +39,7 @@ MODULE dbcsr_dist_methods
                           dbcsr_mp_obj
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads, OMP_IN_PARALLEL
+!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_num_threads, omp_in_parallel
    IMPLICIT NONE
 
    PRIVATE
@@ -467,7 +467,7 @@ SUBROUTINE dbcsr_distribution_make_threads(dist, row_sizes)
 !   ---------------------------------------------------------------------------
 
       dist_p => dist
-!$    IF (.NOT. OMP_IN_PARALLEL()) THEN
+!$    IF (.NOT. omp_in_parallel()) THEN
 ! GCC 10.2 refused to build with DEFAULT(NONE) SHARED(dist_p, row_sizes) here:
 !$OMP        PARALLEL DEFAULT(SHARED)
 !$       CALL make_threads(dist_p, row_sizes=row_sizes)

diff --git a/src/dist/dbcsr_dist_operations.F b/src/dist/dbcsr_dist_operations.F
@@ -36,8 +36,6 @@ MODULE dbcsr_dist_operations
                           dbcsr_type
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
-
    IMPLICIT NONE
 
    PRIVATE

diff --git a/src/dist/dbcsr_dist_util.F b/src/dist/dbcsr_dist_util.F
@@ -47,7 +47,6 @@ MODULE dbcsr_dist_util
       dbcsr_type_complex_8, dbcsr_type_real_4, dbcsr_type_real_8
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
    IMPLICIT NONE
    PRIVATE
 

diff --git a/src/mm/dbcsr_acc_operations.F b/src/mm/dbcsr_acc_operations.F
@@ -23,8 +23,6 @@ MODULE dbcsr_acc_operations
    USE dbcsr_kinds, ONLY: real_8, dp
    USE dbcsr_types, ONLY: dbcsr_type_real_8
 
-!$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads
-
 #include "base/dbcsr_base_uses.f90"
 
    IMPLICIT NONE

diff --git a/src/mm/dbcsr_mm_3d.F b/src/mm/dbcsr_mm_3d.F
@@ -107,8 +107,9 @@ MODULE dbcsr_mm_3d
                                     dbcsr_work_destroy
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads, &
-!$                    omp_set_lock, omp_unset_lock, omp_init_lock, omp_lock_kind, omp_destroy_lock
+!$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads, &
+!$                    omp_set_lock, omp_unset_lock, omp_init_lock, &
+!$                    omp_lock_kind, omp_destroy_lock
 
    IMPLICIT NONE
 

diff --git a/src/mm/dbcsr_mm_cannon.F b/src/mm/dbcsr_mm_cannon.F
@@ -123,7 +123,7 @@ MODULE dbcsr_mm_cannon
 
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
+!$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads
 
    IMPLICIT NONE
 

diff --git a/src/mm/dbcsr_mm_csr.F b/src/mm/dbcsr_mm_csr.F
@@ -45,7 +45,7 @@ MODULE dbcsr_mm_csr
                           dbcsr_work_type
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
+!$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads
 
    IMPLICIT NONE
 

diff --git a/src/mm/dbcsr_mm_dist_operations.F b/src/mm/dbcsr_mm_dist_operations.F
@@ -35,8 +35,6 @@ MODULE dbcsr_mm_dist_operations
       dbcsr_slot_nblkcols_local, dbcsr_slot_nblkrows_local, dbcsr_type
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
-
    IMPLICIT NONE
 
    PRIVATE

diff --git a/src/mm/dbcsr_mm_hostdrv.F b/src/mm/dbcsr_mm_hostdrv.F
@@ -38,8 +38,6 @@ MODULE dbcsr_mm_hostdrv
                           sp
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
-
    IMPLICIT NONE
 
    PRIVATE

diff --git a/src/mm/dbcsr_mm_multrec.F b/src/mm/dbcsr_mm_multrec.F
@@ -43,7 +43,7 @@ MODULE dbcsr_mm_multrec
                           sp
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
+!$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads
 
    IMPLICIT NONE
 

diff --git a/src/mm/dbcsr_mm_sched.F b/src/mm/dbcsr_mm_sched.F
@@ -49,7 +49,7 @@ MODULE dbcsr_mm_sched
                           dbcsr_work_type
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
+!$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads
 
    IMPLICIT NONE
 

diff --git a/src/mm/dbcsr_multiply_api.F b/src/mm/dbcsr_multiply_api.F
@@ -18,8 +18,6 @@ MODULE dbcsr_multiply_api
                           dbcsr_type_real_4, &
                           dbcsr_type_real_8
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
-
 #include "base/dbcsr_base_uses.f90"
 
    IMPLICIT NONE

diff --git a/src/mpi/dbcsr_mp_methods.F b/src/mpi/dbcsr_mp_methods.F
@@ -19,8 +19,6 @@ MODULE dbcsr_mp_methods
                             mp_comm_null, mp_comm_type
    USE dbcsr_types, ONLY: dbcsr_mp_obj
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
-
 #include "base/dbcsr_base_uses.f90"
 
    IMPLICIT NONE

diff --git a/src/ops/dbcsr_io.F b/src/ops/dbcsr_io.F
@@ -48,8 +48,6 @@ MODULE dbcsr_io
    USE dbcsr_work_operations, ONLY: dbcsr_create
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
-
    IMPLICIT NONE
 
    PRIVATE

diff --git a/src/ops/dbcsr_test_methods.F b/src/ops/dbcsr_test_methods.F
@@ -60,8 +60,6 @@ MODULE dbcsr_test_methods
                                     dbcsr_work_create
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
-
    IMPLICIT NONE
 
    PRIVATE

diff --git a/src/ops/dbcsr_tests.F b/src/ops/dbcsr_tests.F
@@ -55,8 +55,6 @@ MODULE dbcsr_tests
    USE dbcsr_work_operations, ONLY: dbcsr_create
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
-
    IMPLICIT NONE
 
    PRIVATE

diff --git a/src/ops/dbcsr_transformations.F b/src/ops/dbcsr_transformations.F
@@ -91,8 +91,6 @@ MODULE dbcsr_transformations
                                     dbcsr_work_create
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
-
    IMPLICIT NONE
    PRIVATE
 

diff --git a/src/utils/dbcsr_toollib.F b/src/utils/dbcsr_toollib.F
@@ -19,8 +19,6 @@ MODULE dbcsr_toollib
                           real_8
 #include "base/dbcsr_base_uses.f90"
 
-!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
-
    IMPLICIT NONE
 
    PRIVATE

diff --git a/src/work/dbcsr_work_operations.F b/src/work/dbcsr_work_operations.F
@@ -916,7 +916,7 @@ SUBROUTINE dbcsr_finalize(matrix, reshuffle)
          ! built/modified in a parallel environment
          nwms = SIZE(matrix%wms)
          spawn = .FALSE.
-!$       IF (.NOT. OMP_IN_PARALLEL()) THEN
+!$       IF (.NOT. omp_in_parallel()) THEN
 !$          IF (nwms .GT. 1) spawn = .TRUE.
 !$       END IF
          IF (spawn) THEN