TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-06-26 15:12:24 +02:00
Code Issues Projects Releases Wiki Activity

OpenMP in HPC version

Browse Source
This commit is contained in:
Anthony Scemama 2022-02-15 16:42:47 +01:00
parent ce9909a6f7
commit d83dad53cf
2 changed files with 36 additions and 15 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

17
configure.ac
View File

@ -53,7 +53,7 @@ AS_IF([test "$with_ifort" == "yes"], [
AC_ARG_WITH(icc, [AS_HELP_STRING([--with-icc],[Use Intel C compiler])], with_icc=$withval, with_icc=no)
AS_IF([test "$with_icc" == "yes"], [
FC=icc
CC=icc
CFLAGS="-xHost -ip -O2 -ftz -finline -g -mkl=sequential" ])
AS_IF([test "$with_icc"."$with_ifort" == "yes.yes"], [
@ -116,13 +116,14 @@ AC_CHECK_HEADERS([assert.h errno.h math.h pthread.h stdbool.h stdint.h stdio.h s
AC_CHECK_LIB([pthread], [pthread_create])
# OpenMP
#AC_ARG_WITH(openmp, [AS_HELP_STRING([--with-openmp],[enable OpenMP])], with_omp=$withval, with_omp=no)
#if test "x$with_omp" = xyes; then
# AC_DEFINE([HAVE_OPENMP], [1], [Define to use OpenMP threading.])
# AX_OPENMP([],
# [AC_MSG_ERROR([Could not find OpenMP flags; configure with --without-openmp])])
# CFLAGS="${CFLAGS} ${OPENMP_CFLAGS}"
#fi
AC_ARG_WITH(openmp, [AS_HELP_STRING([--with-openmp],[activate OpenMP])], with_omp=$withval, with_omp=no)
if test "x$with_omp" = xyes; then
AC_DEFINE([HAVE_OPENMP], [1], [Define to use OpenMP threading.])
AX_OPENMP([],
[AC_MSG_ERROR([Could not find OpenMP flags; configure with --without-openmp])])
CFLAGS="${CFLAGS} ${OPENMP_CFLAGS}"
FCFLAGS="${CFLAGS} ${OPENMP_FCFLAGS}"
fi
# CHAMELEON
AC_ARG_WITH(chameleon,

34
org/qmckl_ao.org
View File

@ -2466,11 +2466,11 @@ for (int64_t i=0 ; i < ao_num ; ++i) {
|----------------------+-----------------------------------+----------------------------------------------------------------------------------------------|
| Variable | Type | Description |
|----------------------+-----------------------------------+----------------------------------------------------------------------------------------------|
| ~primitive_vgl~ | ~double[point_num][5][prim_num]~ | Value, gradients, Laplacian of the primitives at current positions |
| ~primitive_vgl~ | ~double[point_num][5][prim_num]~ | Value, gradients, Laplacian of the primitives at current positions |
| ~primitive_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the primitives at current positions |
| ~shell_vgl~ | ~double[point_num][5][shell_num]~ | Value, gradients, Laplacian of the primitives at current positions |
| ~shell_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the AOs at current positions |
| ~ao_vgl~ | ~double[point_num][5][ao_num]~ | Value, gradients, Laplacian of the primitives at current positions |
| ~ao_vgl~ | ~double[point_num][5][ao_num]~ | Value, gradients, Laplacian of the primitives at current positions |
| ~ao_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the AOs at current positions |
@ -4763,7 +4763,7 @@ integer function qmckl_compute_ao_vgl_hpc_f(context, &
integer :: lstart(0:20)
double precision :: x, y, z, r2, s1, s2, s3, s4, s5, s6
double precision :: cutoff, v, two_a
integer*8 :: iprim_start , iprim_end, iprim
integer*8 :: iprim_start , iprim_end, iprim, size_max
integer, external :: qmckl_ao_polynomial_transp_vgl_f
double precision, allocatable :: poly_vgl(:,:)
@ -4772,8 +4772,7 @@ integer function qmckl_compute_ao_vgl_hpc_f(context, &
integer :: nidx, idx, n
double precision, allocatable :: ar2(:), expo_(:), c_(:)
allocate(poly_vgl(ao_num,5), powers(3,ao_num), ao_index(ao_num))
allocate(c_(prim_num), expo_(prim_num), ar2(prim_num))
allocate(ao_index(ao_num+1))
! Pre-computed data
do l=0,20
@ -4781,6 +4780,7 @@ integer function qmckl_compute_ao_vgl_hpc_f(context, &
end do
k=1
size_max = 0
do inucl=1,nucl_num
ishell_start = nucleus_index(inucl) + 1
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
@ -4789,13 +4789,30 @@ integer function qmckl_compute_ao_vgl_hpc_f(context, &
ao_index(ishell) = k
k = k + lstart(l+1) - lstart(l)
end do
size_max = max(size_max, lstart(l+1))
end do
ao_index(ishell_end+1) = ao_num+1
info = QMCKL_SUCCESS
! Don't compute polynomials when the radial part is zero.
cutoff = -dlog(1.d-12)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED (point_num, coord, nucl_coord, nucl_num, cutoff, &
!$OMP nucleus_range, context, nucleus_max_ang_mom, ao_num, &
!$OMP nucleus_index, nucleus_shell_num, shell_prim_index, &
!$OMP shell_prim_num, expo, coef_normalized, size_max, prim_num, &
!$OMP shell_ang_mom, ao_index, lstart, ao_vgl, ao_factor) &
!$OMP PRIVATE (ipoint, inucl, x, y, z, e_coord, r2, info, &
!$OMP n_coord, n_poly, powers, poly_vgl, ishell_start, k, &
!$OMP ishell_end, ishell, iprim_end, iprim_start, nidx, l, &
!$OMP iprim, v, expo_, c_, s1, s2, s3, s4, s5, s6, n, il, ar2)
allocate(c_(prim_num), expo_(prim_num), ar2(prim_num), &
powers(3,size_max), poly_vgl(size_max,5))
!$OMP DO
do ipoint = 1, point_num
e_coord(1) = coord(ipoint,1)
e_coord(2) = coord(ipoint,2)
@ -4819,7 +4836,7 @@ integer function qmckl_compute_ao_vgl_hpc_f(context, &
! Compute polynomials
info = qmckl_ao_polynomial_transp_vgl_f(context, e_coord, n_coord, &
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, &
poly_vgl, int(ao_num,8))
poly_vgl, size_max)
! Loop over shells
ishell_start = nucleus_index(inucl) + 1
@ -4887,7 +4904,10 @@ integer function qmckl_compute_ao_vgl_hpc_f(context, &
end do
end do
deallocate(poly_vgl, powers)
deallocate(poly_vgl, powers, c_, expo_, ar2)
!$OMP END PARALLEL
deallocate(ao_index)
end function qmckl_compute_ao_vgl_hpc_f
#+end_src