From 67a2f0eb0cf7fe1290987795375ea529b355f575 Mon Sep 17 00:00:00 2001 From: AbdAmmar Date: Mon, 5 Aug 2024 14:49:35 +0200 Subject: [PATCH] openmp issue solved --- plugins/local/tc_int/compute_tc_int.irp.f | 4 ++++ plugins/local/tc_int/write_tc_int_cuda.irp.f | 3 +++ 2 files changed, 7 insertions(+) diff --git a/plugins/local/tc_int/compute_tc_int.irp.f b/plugins/local/tc_int/compute_tc_int.irp.f index e6881f34..60c0d53b 100644 --- a/plugins/local/tc_int/compute_tc_int.irp.f +++ b/plugins/local/tc_int/compute_tc_int.irp.f @@ -236,9 +236,13 @@ subroutine provide_int2_grad1_u12_ao() ! --- + double precision :: tmp_omp + call wall_time(time1) PROVIDE ao_integrals_map + tmp_omp = get_ao_two_e_integral(1, 1, 1, 1, ao_integrals_map) + !$OMP PARALLEL DEFAULT(NONE) & !$OMP SHARED(ao_num, tc_int_2e_ao, ao_integrals_map) & !$OMP PRIVATE(i, j, k, l) diff --git a/plugins/local/tc_int/write_tc_int_cuda.irp.f b/plugins/local/tc_int/write_tc_int_cuda.irp.f index 7d0a0385..212518ee 100644 --- a/plugins/local/tc_int/write_tc_int_cuda.irp.f +++ b/plugins/local/tc_int/write_tc_int_cuda.irp.f @@ -136,11 +136,14 @@ subroutine do_work_on_gpu() integer :: i, j, l double precision :: t1, t2 + double precision :: tmp double precision, external :: get_ao_two_e_integral call wall_time(t1) PROVIDE ao_integrals_map + tmp = get_ao_two_e_integral(1, 1, 1, 1, ao_integrals_map) + !$OMP PARALLEL DEFAULT(NONE) & !$OMP SHARED(ao_num, int_2e_ao, ao_integrals_map) & !$OMP PRIVATE(i, j, k, l)