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Added integrals access benchmark

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This commit is contained in:
Anthony Scemama 2015-11-17 00:16:00 +01:00
parent 62a8253244
commit b3d0c06209
3 changed files with 145 additions and 6 deletions
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5
scripts/compilation/qp_create_ninja.py
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@ -35,7 +35,8 @@ except ImportError:
from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
LIB = "" # join(QP_ROOT, "lib", "rdtsc.o")
EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
header = r"""#
@ -94,7 +95,7 @@ def ninja_create_env_variable(pwd_config_file):
l_string.append(str_)
lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
l_string.append("{0} = {1} {2}".format("LIB", lib_lapack, EZFIO_LIB))
l_string.append("LIB = {0} {1} {2}".format(LIB, lib_lapack, EZFIO_LIB))
l_string.append("")

10
src/Integrals_Bielec/map_integrals.irp.f
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@ -291,6 +291,7 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
PROVIDE mo_bielec_integrals_in_map
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(map,idx,tmp)
get_mo_bielec_integral = dble(tmp)
end
@ -306,12 +307,13 @@ double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
type(map_type), intent(inout) :: map
real(integral_kind) :: tmp
PROVIDE mo_bielec_integrals_in_map
!DIR$ FORCEINLINE
if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) < mo_integrals_threshold) then
tmp = 0.d0
else
if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) > mo_integrals_threshold) then
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(map,idx,tmp)
else
tmp = 0.d0
endif
get_mo_bielec_integral_schwartz = dble(tmp)
end

136
src/Integrals_Bielec/test_integrals.irp.f Normal file
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@ -0,0 +1,136 @@
program bench_maps
implicit none
BEGIN_DOC
! Performs timing benchmarks on integral access
END_DOC
integer :: i,j,k,l
integer*8 :: ii,jj
double precision :: r, cpu
integer*8 :: cpu0, cpu1, count_rate, count_max
PROVIDE mo_bielec_integrals_in_map
print *, mo_tot_num, 'MOs'
! Time random function
call system_clock(cpu0, count_rate, count_max)
do ii=1,100000000_8
call random_number(r)
i = int(r*mo_tot_num)+1
call random_number(r)
j = int(r*mo_tot_num)+1
call random_number(r)
k = int(r*mo_tot_num)+1
call random_number(r)
l = int(r*mo_tot_num)+1
enddo
call system_clock(cpu1, count_rate, count_max)
cpu = (cpu1-cpu0)/count_rate
print *, 'Random function : ', cpu/dble(ii)
call system_clock(cpu0, count_rate, count_max)
do ii=1,100000000_8
call random_number(r)
i = int(r*mo_tot_num)+1
call random_number(r)
j = int(r*mo_tot_num)+1
call random_number(r)
k = int(r*mo_tot_num)+1
call random_number(r)
l = int(r*mo_tot_num)+1
call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
enddo
call system_clock(cpu1, count_rate, count_max)
cpu = -cpu + (cpu1 - cpu0)/count_rate
print *, 'Random access : ', cpu/dble(ii)
ii=0_8
call system_clock(cpu0, count_rate, count_max)
do jj=1,10
do l=1,mo_tot_num
do k=1,mo_tot_num
do j=1,mo_tot_num
do i=1,mo_tot_num
ii += 1
call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
enddo
enddo
enddo
enddo
enddo
call system_clock(cpu1, count_rate, count_max)
cpu = (cpu1 - cpu0)/count_rate
print *, 'loop ijkl : ', cpu/dble(ii)
ii=0
call system_clock(cpu0, count_rate, count_max)
do jj=1,10
do l=1,mo_tot_num
do j=1,mo_tot_num
do k=1,mo_tot_num
do i=1,mo_tot_num
ii += 1
call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
enddo
enddo
enddo
enddo
enddo
call system_clock(cpu1, count_rate, count_max)
cpu = (cpu1 - cpu0)/count_rate
print *, 'loop ikjl : ', cpu/dble(ii)
ii=0
call system_clock(cpu0, count_rate, count_max)
do jj=1,10
do k=1,mo_tot_num
do l=1,mo_tot_num
do j=1,mo_tot_num
do i=1,mo_tot_num
ii += 1
call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
enddo
enddo
enddo
enddo
enddo
call system_clock(cpu1, count_rate, count_max)
cpu = (cpu1 - cpu0)/count_rate
print *, 'loop ijlk : ', cpu/dble(ii)
ii=0
call system_clock(cpu0, count_rate, count_max)
do jj=1,10
do i=1,mo_tot_num
do j=1,mo_tot_num
do k=1,mo_tot_num
do l=1,mo_tot_num
ii += 1
call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
enddo
enddo
enddo
enddo
enddo
call system_clock(cpu1, count_rate, count_max)
cpu = (cpu1 - cpu0)/count_rate
print *, 'loop lkji : ', cpu/dble(ii)
ii=0
call system_clock(cpu0, count_rate, count_max)
do jj=1,10
do j=1,mo_tot_num
do i=1,mo_tot_num
do k=1,mo_tot_num
do l=1,mo_tot_num
ii += 1
call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
enddo
enddo
enddo
enddo
enddo
call system_clock(cpu1, count_rate, count_max)
cpu = (cpu1 - cpu0)/count_rate
print *, 'loop lkij : ', cpu/dble(ii)
end