From a3dd01914482eab568b56f61ef0e05c75c8c94b2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 9 Jan 2023 12:25:03 +0100 Subject: [PATCH] Fixed problem of buffer size in MO transformation --- src/mo_two_e_ints/mo_bi_integrals.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 ae728943..411d2d4e 100644 --- a/src/mo_two_e_ints/mo_bi_integrals.irp.f +++ b/src/mo_two_e_ints/mo_bi_integrals.irp.f @@ -247,7 +247,7 @@ subroutine add_integrals_to_map(mask_ijkl) call wall_time(wall_1) - size_buffer = min( (qp_max_mem/(nproc*5)),mo_num*mo_num*mo_num) + size_buffer = min(mo_num*mo_num*mo_num,8000000) print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+& ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'