From b094b74e4812b881f18bc8f5ea52f84c632af4df Mon Sep 17 00:00:00 2001 From: Francois Coppens Date: Thu, 30 Sep 2021 16:36:18 +0200 Subject: [PATCH 1/3] Small changes to help with performance measurements. --- Makefile | 2 +- octave-tests/QMCChem_dataset_test.m | 20 +++++++++++++++++++- qmckl | 2 +- smvars.sh | 6 +++--- 4 files changed, 24 insertions(+), 6 deletions(-) diff --git a/Makefile b/Makefile index 0225c89..2a25021 100644 --- a/Makefile +++ b/Makefile @@ -1,6 +1,6 @@ ## Compilers, compiler flags & external libs ifeq ($(ENV),INTEL) - CXX = icpx + CXX = icpc FC = ifort ARCH = -xCORE-AVX2 OPT = -O3 diff --git a/octave-tests/QMCChem_dataset_test.m b/octave-tests/QMCChem_dataset_test.m index b838679..2744287 100644 --- a/octave-tests/QMCChem_dataset_test.m +++ b/octave-tests/QMCChem_dataset_test.m @@ -2,7 +2,7 @@ Sold = dlmread('Slater_old.dat'); Sold_inv = dlmread('Slater_old_inv.dat'); S = dlmread('Slater.dat'); S_inv = dlmread('Slater_inv.dat'); -dim = columns(S); +dim = columns(Sold); cutoff = 1e-3; printf("\n") @@ -13,6 +13,24 @@ printf("Determinant of S x S_inv - Id : %f\n", det(Sold*Sold_inv-eye(dim))) printf("Trace of S x S_inv - Id : %f\n", trace(Sold*Sold_inv-eye(dim))) printf("Norm of S x S_inv - Id : %f\n", norm(Sold*Sold_inv-eye(dim))) +printf("\n") +printf("Cutoff set to %e: S x S_inv - Id = \n", cutoff) +printf("--------------------------------------------\n") +res=Sold*Sold_inv-eye(dim); +for i = 1:dim + for j = 1:dim + if ( abs(res(i,j)) < cutoff ) + res(i,j) = 0; + elseif ( abs(res(i,j) - 1) < cutoff ) + res(i,j) = 1; + endif + endfor +endfor +format free; +disp(res); +printf("===========================================\n") + + printf("\n") printf("NEW Slater-matrix and inverse\n") printf("--------------------------------------------\n") diff --git a/qmckl b/qmckl index de03986..df6a1bd 160000 --- a/qmckl +++ b/qmckl @@ -1 +1 @@ -Subproject commit de03986bda2be207377875ed5a0852cb721b86b9 +Subproject commit df6a1bdb0e47b77b541dfc3647585b7e18be06ad diff --git a/smvars.sh b/smvars.sh index 4f24e7b..05174bc 100644 --- a/smvars.sh +++ b/smvars.sh @@ -27,9 +27,9 @@ export SMROOT case $ENV in intel) echo "* SM build environment set to 'intel'" - export HDF5_CXX=icpx - export HDF5_CXXLINKER=icpx - export HDF5_CLINKER=icpx + export HDF5_CXX=icpc + export HDF5_CXXLINKER=icpc + export HDF5_CLINKER=icpc export ENV=INTEL ;; llvm) From 9b13f818f0729c6e61c2e16ce738579564149035 Mon Sep 17 00:00:00 2001 From: Francois Coppens Date: Mon, 4 Oct 2021 09:06:05 +0200 Subject: [PATCH 2/3] Small changes in tests. --- tests/qmckl_test_fortran/.gitignore | 1 + tests/qmckl_test_fortran/make-test.sh | 7 ++++++- 2 files changed, 7 insertions(+), 1 deletion(-) create mode 100644 tests/qmckl_test_fortran/.gitignore diff --git a/tests/qmckl_test_fortran/.gitignore b/tests/qmckl_test_fortran/.gitignore new file mode 100644 index 0000000..c9e4d03 --- /dev/null +++ b/tests/qmckl_test_fortran/.gitignore @@ -0,0 +1 @@ +qmckl_test_f diff --git a/tests/qmckl_test_fortran/make-test.sh b/tests/qmckl_test_fortran/make-test.sh index cf00694..8d3c0d5 100755 --- a/tests/qmckl_test_fortran/make-test.sh +++ b/tests/qmckl_test_fortran/make-test.sh @@ -5,5 +5,10 @@ gfortran -c qmckl_f.f90 gfortran -ffree-line-length-none -c qmckl_test_f.f90 gfortran -o qmckl_test_f qmckl_test_f.o -L. -lqmckl -export LD_LIBRARY_PATH=../../qmckl/src/.libs:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=../../qmckl/src/.libs:/opt/intel/oneapi/compiler/2021.3.0/linux/compiler/lib/intel64_lin +#export LD_LIBRARY_PATH=$HOME/code/qmcchem/lib + +echo +echo "Current '\$LD_LIBRARY_PATH':" $LD_LIBRARY_PATH +echo ./qmckl_test_f && octave qmckl_test_f.m From c255a9e035e7f60f4e5fffd359362f20024445ea Mon Sep 17 00:00:00 2001 From: Francois Coppens Date: Mon, 4 Oct 2021 10:44:56 +0200 Subject: [PATCH 3/3] Updated qmckl submodule status --- qmckl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/qmckl b/qmckl index df6a1bd..e180354 160000 --- a/qmckl +++ b/qmckl @@ -1 +1 @@ -Subproject commit df6a1bdb0e47b77b541dfc3647585b7e18be06ad +Subproject commit e180354cbc939b709bd7fe97a89953447284196c