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https://github.com/TREX-CoE/qmckl.git
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Added IVDEP and ALIGNED in configure.ac
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88
configure.ac
88
configure.ac
@ -246,6 +246,94 @@ int simd=1;
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AC_MSG_RESULT([$SIMD_LENGTH])
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AC_DEFINE_UNQUOTED([SIMD_LENGTH], [$SIMD_LENGTH], [Length of SIMD vectors])
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# Checking IVDEP
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ivdep=""
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AC_MSG_CHECKING([for ivdep pragma])
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AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
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#include <stdio.h>
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]], [[
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int main() {
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#pragma ivdep
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for (int i = 0; i < 10; ++i) {
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printf("Testing: %d\n", i);
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}
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return 0;
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}
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]])],
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[ivdep='_Pragma("ivdep")'], [
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])
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AS_IF([test "x$ivdep" = "x"], [
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AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
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#include <stdio.h>
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]], [[
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int main() {
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#pragma clang loop vectorize(enable)
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for (int i = 0; i < 10; ++i) {
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printf("Testing: %d\n", i);
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}
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return 0;
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}
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]])],
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[ivdep='_Pragma("clang loop vectorize(enable)")'], [
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])
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])
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AS_IF([test "x$ivdep" = "x"], [
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AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
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#include <stdio.h>
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]], [[
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int main() {
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#pragma GCC ivdep
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for (int i = 0; i < 10; ++i) {
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printf("Testing: %d\n", i);
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}
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return 0;
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}
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]])],
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[ivdep='_Pragma("GCC ivdep")'], [
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])
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])
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AC_DEFINE_UNQUOTED([IVDEP], [$ivdep], [IVDEP pragma])
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AS_IF([test "x$ivdep" = "x"], [
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ivdep="no"
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])
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AC_MSG_RESULT([$ivdep])
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# Checking ALIGNED
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AC_CHECK_FUNCS([aligned_alloc], [have_aligned_alloc=yes], [have_aligned_alloc=no])
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AS_IF([test "x$have_aligned_alloc" = "xyes"], [
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AC_DEFINE([HAVE_ALIGNED_ALLOC], [1], [Define to 1 if you have the aligned_alloc function.])
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])
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aligned=""
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AC_MSG_CHECKING([for vector aligned pragma])
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AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
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]], [[
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int main() {
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double __attribute__((aligned(8))) a[10] ;
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#pragma vector aligned
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for (int i = 0; i < 10; ++i) {
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a[i] = (double) i;
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}
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return 0;
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}
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]])],
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[aligned='_Pragma("vector aligned")'], [
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])
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AS_IF([test "x$have_aligned_alloc" = "xno"], [
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aligned=""
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])
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AC_DEFINE_UNQUOTED([ALIGNED], [$aligned], [VECTOR ALIGNED pragma])
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AS_IF([test "x$aligned" = "x"], [
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aligned="no"
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])
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AC_MSG_RESULT([$aligned])
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# QMCKLDGEMM
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@ -31,7 +31,7 @@ This is the range that determines the how many high performance kernel instantce
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#+begin_src python :noweb yes :exports none
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range(2, 22)
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#+end_src
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* Naïve Sherman-Morrison
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** ~qmckl_sm_naive~
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@ -109,7 +109,7 @@ subroutine convert(upds, s_inv, Updates, Inverse, nupdates, lds, dim)
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implicit none
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integer*8 , intent(in) :: lds, dim, nupdates
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real*8 , intent(in) :: upds(nupdates * lds)
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real*8 , intent(in) :: s_inv(dim * lds)
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real*8 , intent(in) :: s_inv(dim * lds)
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real*8 , intent(out) , dimension(lds, nupdates) :: Updates
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real*8 , intent(out) , dimension(dim, lds) :: Inverse
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@ -136,7 +136,7 @@ subroutine copy_back_inv(Inverse, s_inv, lds, dim)
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implicit none
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integer*8 , intent(in) :: lds, dim
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real*8 , intent(in) , dimension(dim, lds) :: Inverse
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real*8 , intent(out) :: s_inv(dim * lds)
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real*8 , intent(out) :: s_inv(dim * lds)
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integer*8 :: i, j
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@ -154,7 +154,7 @@ subroutine copy_back_lu(Later_updates, later_upds, lds, nupdates)
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implicit none
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integer*8 , intent(in) :: lds, nupdates
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real*8 , intent(in) , dimension(lds, nupdates) :: Later_updates
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real*8 , intent(out) :: later_upds(nupdates * lds)
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real*8 , intent(out) :: later_upds(nupdates * lds)
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integer*8 :: i, j
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@ -300,7 +300,7 @@ qmckl_exit_code qmckl_sm_naive (
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const uint64_t* Updates_index,
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const double breakdown,
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double* Slater_inv,
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double* determinant );
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double* determinant );
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#+end_src
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#+CALL: generate_private_c_header(table=qmckl_sm_naive_args,rettyp=get_value("CRetType"),fname="qmckl_sm_naive_hpc")
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@ -316,7 +316,7 @@ qmckl_exit_code qmckl_sm_naive_hpc (
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const uint64_t* Updates_index,
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const double breakdown,
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double* Slater_inv,
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double* determinant );
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double* determinant );
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#+end_src
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#+CALL: generate_c_header(table=qmckl_sm_naive_args,rettyp=get_value("CRetType"),fname="qmckl_sm_naive_doc")
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@ -332,7 +332,7 @@ qmckl_exit_code qmckl_sm_naive_doc (
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const uint64_t* Updates_index,
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const double breakdown,
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double* Slater_inv,
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double* determinant );
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double* determinant );
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#+end_src
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*** C sources
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@ -345,22 +345,6 @@ Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
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#include "assert.h"
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#include "stdio.h"
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// Order important because
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// __GNUC__ also set in ICC, ICX and CLANG
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// __clang__ also set in ICX
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#if defined(__INTEL_COMPILER)
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#define IVDEP _Pragma("ivdep")
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#define ALIGNED _Pragma("vector aligned")
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#elif defined(__INTEL_LLVM_COMPILER)
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#define IVDEP _Pragma("ivdep")
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#define ALIGNED _Pragma("vector aligned")
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#elif defined(__clang__)
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#define IVDEP _Pragma("clang loop vectorize(enable)")
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#define ALIGNED
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#elif defined(__GNUC__)
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#define IVDEP _Pragma("GCC ivdep")
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#define ALIGNED
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#endif
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#+end_src
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~qmckl_sm_naive_hpc~ is a high performance variation of
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@ -534,7 +518,7 @@ Python script that generated C switch cases that call individual kernel instance
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#+NAME:naive_switch-case_generator
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#+begin_src python :noweb yes
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text="""
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case {Dim}:
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case {Dim}:
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return qmckl_sm_naive_{Dim}(context,
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N_updates,
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Updates,
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@ -604,7 +588,7 @@ qmckl_exit_code qmckl_sm_naive(const qmckl_context context,
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Slater_inv,
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determinant);
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#endif
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return QMCKL_FAILURE;
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}
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#+end_src
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@ -695,16 +679,16 @@ end interface
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#+end_src
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*** Performance
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This function performs best when there is only 1 rank-1 update in the update cycle. It is
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not useful to use Sherman-Morrison with update splitting for these cycles since splitting
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This function performs best when there is only 1 rank-1 update in the update cycle. It is
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not useful to use Sherman-Morrison with update splitting for these cycles since splitting
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can never resolve a situation where applying the update causes singular behaviour.
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*** Tests
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The tests for the kernels are executed on datasets that are extracted from a run of
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QMC=Chem on Benzene (21 spin-up/21 spin down electrons) using 329 unique alpha determinants.
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The tests are run such that the kernels reject the computed inverse whenever the computed
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intermediate determinants or denominators are smaller than 1e-3. This is the default value in
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QMC=Chem. The tests will return QMCKL_SUCCESS whenever all the elements of the final matrix
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$R=S.S^-1 - 1$ are smaller than the given tolerance value of 1e-3, and will return
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The tests for the kernels are executed on datasets that are extracted from a run of
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QMC=Chem on Benzene (21 spin-up/21 spin down electrons) using 329 unique alpha determinants.
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The tests are run such that the kernels reject the computed inverse whenever the computed
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intermediate determinants or denominators are smaller than 1e-3. This is the default value in
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QMC=Chem. The tests will return QMCKL_SUCCESS whenever all the elements of the final matrix
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$R=S.S^-1 - 1$ are smaller than the given tolerance value of 1e-3, and will return
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QMCKL_FAILURE if the values are larger than this tolerance value.
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#+begin_src c :tangle (eval c_test)
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@ -777,8 +761,8 @@ It has three extra parameters in its API:
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It is up to the user to decide what to do with these updates once the kernel returns. Normally ~qmckl_sm_splitting_core~ is
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used as the core part of a recursive function, as is done in ~qmckl_sm_splitting~ or as part of a more complex
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kernel like ~qmckl_sherman_morrison_smw32s~.
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kernel like ~qmckl_sherman_morrison_smw32s~.
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If the determinant is passed it will only be partially updated if there were any update splits.
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*** API
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@ -922,7 +906,7 @@ integer function qmckl_sm_splitting_core_doc_f( &
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info = QMCKL_SUCCESS
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write(*,*) "Leaving 'qmckl_sm_splittinig_core_doc_f'"
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end function qmckl_sm_splitting_core_doc_f
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#+end_src
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@ -1003,7 +987,7 @@ qmckl_exit_code qmckl_sm_splitting_core (
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double* later_updates,
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uint64_t* later_index,
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uint64_t* later,
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double* determinant );
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double* determinant );
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#+end_src
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#+CALL: generate_c_header(table=qmckl_sm_splitting_core_args,rettyp=get_value("CRetType"),fname="qmckl_sm_splitting_core_hpc")
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@ -1022,7 +1006,7 @@ qmckl_exit_code qmckl_sm_splitting_core_hpc (
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double* later_updates,
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uint64_t* later_index,
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uint64_t* later,
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double* determinant );
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double* determinant );
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#+end_src
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#+CALL: generate_c_header(table=qmckl_sm_splitting_core_args,rettyp=get_value("CRetType"),fname="qmckl_sm_splitting_core_doc")
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@ -1041,7 +1025,7 @@ qmckl_exit_code qmckl_sm_splitting_core_doc (
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double* later_updates,
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uint64_t* later_index,
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uint64_t* later,
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double* determinant );
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double* determinant );
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#+end_src
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*** C sources
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@ -1242,7 +1226,6 @@ case {Dim}: {
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later_index,
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later,
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determinant);
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break;
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}"""
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result = []
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for Dim in <<kernel_generator_range>>:
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@ -1493,7 +1476,7 @@ integer recursive function qmckl_sm_splitting_doc_f( &
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real*8 , intent(inout) :: determinant
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integer , external :: qmckl_sm_splitting_core_doc_f
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integer*8 :: Later
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integer*8 , dimension(nupdates) :: Later_index
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real*8 , dimension(lds * nupdates) :: Later_updates
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@ -1523,7 +1506,7 @@ integer recursive function qmckl_sm_splitting_doc_f( &
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Later_index, &
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Later, &
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determinant)
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if (Later > 0) then
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info = qmckl_sm_splitting_doc_f( &
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context, &
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@ -1539,7 +1522,7 @@ integer recursive function qmckl_sm_splitting_doc_f( &
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info = QMCKL_SUCCESS
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write(*,*) "Leaving 'qmckl_sm_splitting_doc_f'"
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end function qmckl_sm_splitting_doc_f
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#+end_src
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@ -1574,12 +1557,12 @@ integer(c_int32_t) function qmckl_sm_splitting_doc &
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integer(c_int32_t), external :: qmckl_sm_splitting_doc_f
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write(*,*) "Entering 'qmckl_sm_splitting_doc'"
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info = qmckl_sm_splitting_doc_f &
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(context, LDS, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv, determinant)
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write(*,*) "Leaving 'qmckl_sm_splitting_doc'"
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end function qmckl_sm_splitting_doc
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#+end_src
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@ -1598,7 +1581,7 @@ qmckl_exit_code qmckl_sm_splitting (
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const uint64_t* Updates_index,
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const double breakdown,
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double* Slater_inv,
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double* determinant );
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double* determinant );
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#+end_src
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#+CALL: generate_private_c_header(table=qmckl_sm_splitting_args,rettyp=get_value("CRetType"),fname="qmckl_sm_splitting_hpc")
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@ -1614,7 +1597,7 @@ qmckl_exit_code qmckl_sm_splitting_hpc (
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const uint64_t* Updates_index,
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const double breakdown,
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double* Slater_inv,
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double* determinant );
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double* determinant );
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#+end_src
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#+CALL: generate_c_header(table=qmckl_sm_splitting_args,rettyp=get_value("CRetType"),fname="qmckl_sm_splitting_doc")
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@ -1630,7 +1613,7 @@ qmckl_exit_code qmckl_sm_splitting_doc (
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const uint64_t* Updates_index,
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const double breakdown,
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double* Slater_inv,
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double* determinant );
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double* determinant );
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#+end_src
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*** C source
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@ -1722,8 +1705,6 @@ qmckl_exit_code qmckl_sm_splitting(
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const double breakdown,
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double* Slater_inv,
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double* determinant) {
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printf("Entering 'qmckl_sm_splitting'\n");
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith(
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@ -1754,11 +1735,9 @@ qmckl_exit_code qmckl_sm_splitting(
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breakdown,
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Slater_inv,
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determinant);
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#endif
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#endif
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printf("Leaving 'qmckl_sm_splitting'\n");
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return QMCKL_SUCCESS;
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return QMCKL_SUCCESS;
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}
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#+end_src
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