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Merge olympe2:qmckl

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This commit is contained in:
Anthony Scemama 2023-09-14 11:01:13 +02:00
commit 42222f73a5
5 changed files with 110 additions and 32 deletions
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99
configure.ac
View File

@ -246,6 +246,105 @@ int simd=1;
AC_MSG_RESULT([$SIMD_LENGTH])
AC_DEFINE_UNQUOTED([SIMD_LENGTH], [$SIMD_LENGTH], [Length of SIMD vectors])
# Checking IVDEP
ivdep=""
AC_MSG_CHECKING([for ivdep pragma])
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
#include <stdio.h>
]], [[
int main() {
#pragma ivdep
for (int i = 0; i < 10; ++i) {
printf("Testing: %d\n", i);
}
return 0;
}
]])],
[ivdep='_Pragma("ivdep")'], [
])
AS_IF([test "x$ivdep" = "x"], [
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
#include <stdio.h>
]], [[
int main() {
#pragma clang loop vectorize(enable)
for (int i = 0; i < 10; ++i) {
printf("Testing: %d\n", i);
}
return 0;
}
]])],
[ivdep='_Pragma("clang loop vectorize(enable)")'], [
])
])
AS_IF([test "x$ivdep" = "x"], [
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
#include <stdio.h>
]], [[
int main() {
#pragma GCC ivdep
for (int i = 0; i < 10; ++i) {
printf("Testing: %d\n", i);
}
return 0;
}
]])],
[ivdep='_Pragma("GCC ivdep")'], [
])
])
AC_DEFINE_UNQUOTED([IVDEP], [$ivdep], [IVDEP pragma])
AS_IF([test "x$ivdep" = "x"], [
ivdep="no"
])
AC_MSG_RESULT([$ivdep])
# Checking ALIGNED
AC_MSG_CHECKING([for aligned_alloc])
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
]], [[
int main() {
void * pointer = aligned_alloc(64, 100);
free(pointer);
return 0;
}
]])],
[have_aligned_alloc=yes], [have_aligned_alloc=no
])
AS_IF([test "x$have_aligned_alloc" = "xyes"], [
AC_DEFINE([HAVE_ALIGNED_ALLOC], [1], [Define to 1 if you have the aligned_alloc function.])
])
AC_MSG_RESULT([$have_aligned_alloc])
aligned=""
AC_MSG_CHECKING([for vector aligned pragma])
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
]], [[
int main() {
double __attribute__((aligned(8))) a[10] ;
#pragma vector aligned
for (int i = 0; i < 10; ++i) {
a[i] = (double) i;
}
return 0;
}
]])],
[aligned='_Pragma("vector aligned")'], [
])
AS_IF([test "x$have_aligned_alloc" = "xno"], [
aligned=""
])
AC_DEFINE_UNQUOTED([ALIGNED], [$aligned], [VECTOR ALIGNED pragma])
AS_IF([test "x$aligned" = "x"], [
aligned="no"
])
AC_MSG_RESULT([$aligned])
# QMCKLDGEMM

8
org/qmckl_ao.org
View File

@ -3846,7 +3846,7 @@ print ( "[7][4][26] : %e"% lf(a,x,y))
assert(qmckl_electron_provided(context));
const int64_t point_num = elec_num;
int64_t point_num = elec_num;
rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3);
assert(rc == QMCKL_SUCCESS);
@ -4261,7 +4261,7 @@ print ( "[1][4][26] : %25.15e"% lf(a,x,y))
assert(qmckl_electron_provided(context));
const int64_t point_num = elec_num;
int64_t point_num = elec_num;
rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3);
assert(rc == QMCKL_SUCCESS);
@ -6310,7 +6310,7 @@ double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
assert(qmckl_electron_provided(context));
const int64_t point_num = elec_num;
int64_t point_num = elec_num;
rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3);
assert(rc == QMCKL_SUCCESS);
@ -7261,7 +7261,7 @@ double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
assert(qmckl_electron_provided(context));
const int64_t point_num = elec_num;
int64_t point_num = elec_num;
rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3);
assert(rc == QMCKL_SUCCESS);

11
org/qmckl_memory.org
View File

@ -125,11 +125,10 @@ void* qmckl_malloc(qmckl_context context,
~qmckl_context~.
4. The function then allocates memory:
If the ~HAVE_HPC~ macro is defined, the memory allocation is done using
the ~aligned_alloc~ function with a 64-byte alignment, rounding up the
requested size to the nearest multiple of 64 bytes. If the ~HAVE_HPC~
macro is not defined, the memory allocation is done using the standard
~malloc~ function.
If the ~HAVE_HPC~ and ~HAVE_ALIGNED_ALLOC~ macros are defined, the memory
allocation is done using the ~aligned_alloc~ function with a 64-byte alignment,
rounding up the requested size to the nearest multiple of 64 bytes. Else, the
memory allocation is done using the standard ~malloc~ function.
5 If the allocation fails, the function returns ~NULL~.
@ -154,7 +153,7 @@ void* qmckl_malloc(qmckl_context context, const qmckl_memory_info_struct info) {
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
/* Allocate memory and zero it */
#ifdef HAVE_HPC
#if defined(HAVE_HPC) && defined(HAVE_ALIGNED_ALLOC)
assert( ((info.size+64) >> 6) << 6 >= info.size );
void * pointer = aligned_alloc(64, ((info.size+64) >> 6) << 6 );
#else

6
org/qmckl_mo.org
View File

@ -255,7 +255,6 @@ qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t m
<<post>>
return QMCKL_SUCCESS;
}
#+end_src
@ -1087,7 +1086,6 @@ qmckl_exit_code qmckl_provide_mo_basis_mo_value(qmckl_context context)
} else {
rc = qmckl_provide_en_distance(context);
if (rc != QMCKL_SUCCESS) {
return rc;
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_provide_mo_basis_mo_value",
@ -2812,11 +2810,11 @@ print ( "[4][1][15][14] : %25.15e"% lf(a,x,y))
int64_t elec_up_num = chbrclf_elec_up_num;
int64_t elec_dn_num = chbrclf_elec_dn_num;
double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
const int64_t nucl_num = chbrclf_nucl_num;
int64_t nucl_num = chbrclf_nucl_num;
const double* nucl_charge = chbrclf_charge;
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
const int64_t point_num = walk_num*elec_num;
int64_t point_num = walk_num*elec_num;
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
assert (rc == QMCKL_SUCCESS);

18
org/qmckl_sherman_morrison_woodbury.org
View File

@ -348,22 +348,6 @@ Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
#include "assert.h"
#include "stdio.h"
// Order important because
// __GNUC__ also set in ICC, ICX and CLANG
// __clang__ also set in ICX
#if defined(__INTEL_COMPILER)
#define IVDEP _Pragma("ivdep")
#define ALIGNED _Pragma("vector aligned")
#elif defined(__INTEL_LLVM_COMPILER)
#define IVDEP _Pragma("ivdep")
#define ALIGNED _Pragma("vector aligned")
#elif defined(__clang__)
#define IVDEP _Pragma("clang loop vectorize(enable)")
#define ALIGNED
#elif defined(__GNUC__)
#define IVDEP _Pragma("GCC ivdep")
#define ALIGNED
#endif
#+end_src
~qmckl_sm_naive_hpc~ is a high performance variation of
@ -1240,7 +1224,6 @@ case {Dim}: {
later_index,
later,
determinant);
break;
}"""
result = []
for Dim in <<kernel_generator_range>>:
@ -3078,7 +3061,6 @@ qmckl_exit_code qmckl_sm_splitting(
determinant);
#endif
return QMCKL_SUCCESS;
}
#+end_src