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This commit is contained in:
Anthony Scemama 2023-01-09 12:07:41 +01:00
parent b4f233ae85
commit 5911d134ef
2 changed files with 73 additions and 13 deletions
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66
config/ifort_2019_debug.cfg Normal file
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@ -0,0 +1,66 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -msse4.2 -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -msse4.2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

18
src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -245,8 +245,6 @@ subroutine add_integrals_to_map(mask_ijkl)
return
endif
double precision :: accu_bis
accu_bis = 0.d0
call wall_time(wall_1)
size_buffer = min( (qp_max_mem/(nproc*5)),mo_num*mo_num*mo_num)
@ -256,7 +254,7 @@ subroutine add_integrals_to_map(mask_ijkl)
!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num,accu_bis) &
!$OMP wall_0,thread_num) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k,n_l, &
!$OMP mo_coef_transp, &
@ -434,10 +432,10 @@ subroutine add_integrals_to_map(mask_ijkl)
!$OMP END DO NOWAIT
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
integer :: index_needed
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
if (n_integrals > 0) then
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
endif
deallocate(buffer_i, buffer_value)
!$OMP END PARALLEL
call map_merge(mo_integrals_map)
@ -527,12 +525,10 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
call wall_time(wall_1)
call cpu_time(cpu_1)
double precision :: accu_bis
accu_bis = 0.d0
!$OMP PARALLEL PRIVATE(m,l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num,accu_bis) &
!$OMP wall_0,thread_num) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k, &
!$OMP mo_coef_transp, &
@ -730,8 +726,6 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
!$OMP END DO NOWAIT
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
integer :: index_needed
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
deallocate(buffer_i, buffer_value)