From 389db7b4cb4532793733d141339bf9dc1322e31c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 10 Jun 2022 12:11:08 +0200 Subject: [PATCH] Fixed max memory detection --- external/qp2-dependencies | 2 +- src/mo_two_e_ints/mo_bi_integrals.irp.f | 4 +--- 2 files changed, 2 insertions(+), 4 deletions(-) diff --git a/external/qp2-dependencies b/external/qp2-dependencies index 242151e0..bc856147 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit 242151e03d1d6bf042387226431d82d35845686a +Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92 diff --git a/src/mo_two_e_ints/mo_bi_integrals.irp.f b/src/mo_two_e_ints/mo_bi_integrals.irp.f index c03b363d..6f4c5c17 100644 --- a/src/mo_two_e_ints/mo_bi_integrals.irp.f +++ b/src/mo_two_e_ints/mo_bi_integrals.irp.f @@ -53,7 +53,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ] ! call four_idx_novvvv call four_idx_novvvv_old else - if (ao_num*ao_num*ao_num*ao_num*32.d-9 < dble(qp_max_mem)) then + if (32.d-9*dble(ao_num)**4 < dble(qp_max_mem)) then call four_idx_dgemm else call add_integrals_to_map(full_ijkl_bitmask_4) @@ -130,7 +130,6 @@ subroutine four_idx_dgemm real(integral_kind), allocatable :: buffer_value(:) size_buffer = min(ao_num*ao_num*ao_num,16000000) - print *, 'Storing' !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,buffer_value,buffer_i,n_integrals) allocate ( buffer_i(size_buffer), buffer_value(size_buffer) ) @@ -164,7 +163,6 @@ subroutine four_idx_dgemm deallocate (a1) - print *, 'Unique' call map_unique(mo_integrals_map) integer*8 :: get_mo_map_size, mo_map_size