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https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-08-25 14:41:45 +02:00
Made lapack/MKL inclusion in code dependent on preprocessor macro 'MKL'. Automatic build should now succeed.
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7
Makefile
7
Makefile
@ -22,12 +22,15 @@ else
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First run: $$ source smvars.sh {intel | llvm | gnu})
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endif
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CXXFLAGS = $(OPT) $(ARCH) $(DEBUG) $(THRESHOLD) -fPIC
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ifeq ($(MKL),-DMKL)
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CXXFLAGS += $(MKL)
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LFLAGS = -mkl=sequential
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H5LFLAGS = -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl
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endif
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FFLAGS = $(CXXFLAGS)
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H5CXX = h5c++
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H5CXXFLAGS = $(CXXFLAGS)
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FLIBS = -lstdc++
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LFLAGS = -mkl=sequential
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H5LFLAGS = -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl
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## Includes and dependencies
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INCLUDE = -I $(INC_DIR)/
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@ -4,8 +4,9 @@
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#include <cstring>
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#include <iostream>
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#include <string>
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#ifdef MKL
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#include <mkl_lapacke.h>
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#endif
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// #define DEBUG
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#ifndef THRESHOLD
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@ -19,7 +20,9 @@ void selectLargestDenominator(unsigned int l, unsigned int N_updates,
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unsigned int *Updates_index, unsigned int *p,
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double ***ylk);
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#ifdef MKL
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lapack_int inverse(double *A, unsigned n);
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#endif
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template <typename T> void showScalar(T scalar, std::string name) {
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std::cout << name << " = " << scalar << std::endl << std::endl;
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40
smvars.sh
40
smvars.sh
@ -1,7 +1,7 @@
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#!/usr/bin/env bash
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unset THRESHOLD
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unset MKL
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ENV=$1
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THRESHOLD=$2
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## Set Sherman-Morrison root dir
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PWD=$(pwd)
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@ -22,22 +22,26 @@ export SMROOT
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## Set environment for hdf5-tools and Makefile
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case $ENV in
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intel)
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echo "* SM build environment set to 'intel'"
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export HDF5_CXX=icpc
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export HDF5_CXXLINKER=icpc
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export ENV=INTEL
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;;
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llvm)
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echo "* SM build environment set to 'llvm'"
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export HDF5_CXX=clang++
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export HDF5_CXXLINKER=clang++
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export ENV=LLVM
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;;
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vfc)
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echo "* SM build environment set to 'vfc'"
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export HDF5_CXX=clang++
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export HDF5_CXXLINKER=clang++
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export ENV=LLVM
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export VFC_BACKENDS="libinterflop_ieee.so --count-op"
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;;
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gnu)
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echo "* SM build environment set to 'gnu'"
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export HDF5_CXX=g++
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export HDF5_CXXLINKER=g++
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export ENV=GNU
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@ -45,7 +49,10 @@ case $ENV in
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*)
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echo "Unknown environment descriptor given."
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echo "Usage: source smvars.sh {intel | llvm | vfc | gnu}"
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echo "Usage: source smvars.sh {intel | llvm | vfc | gnu} [mkl]"
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echo "Usage: source smvars.sh {intel | llvm | vfc | gnu} [threshold]"
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echo "Usage: source smvars.sh {intel | llvm | vfc | gnu} [mkl] [threshold]"
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echo "Usage: source smvars.sh {intel | llvm | vfc | gnu} [threshold] [mkl]"
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return 1
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;;
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esac
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@ -57,8 +64,33 @@ then
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export SMVARS=true
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fi
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## If a threshold is provided, export compiler flag
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if [[ $# -gt 1 ]]
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## Argument parsing
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if [[ $# -eq 1 ]]
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then
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export THRESHOLD="-DTHRESHOLD=$THRESHOLD"
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echo "* Default threshold of '1e-3' will be used in next build."
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fi
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if [[ $# -eq 2 ]]
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then
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if [[ $2 == mkl ]]
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then
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echo "* oneMKL-dependent parts of the code are enable in next build."
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echo "* Default threshold of '1e-3' will be used in next build."
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export MKL="-DMKL"
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else
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echo "* Threshold of '$2' will be used in next build."
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export THRESHOLD="-DTHRESHOLD=$2"
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fi
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fi
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if [[ $# -eq 3 ]]
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then
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echo "* oneMKL-dependent parts of the code are enable in next build."
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export MKL="-DMKL"
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if [[ $2 == mkl ]]
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then
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echo "* Threshold of '$3' will be used in next build."
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export THRESHOLD="-DTHRESHOLD=$3"
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else
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echo "* Threshold of '$2' will be used in next build."
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export THRESHOLD="-DTHRESHOLD=$2"
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fi
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fi
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@ -40,6 +40,7 @@ void selectLargestDenominator(unsigned int l, unsigned int N_updates,
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Switch(p, l, lbar);
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}
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#ifdef MKL
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// Inplace inverse n x n matrix A.
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// returns:
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// ret = 0 on success
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@ -57,3 +58,4 @@ lapack_int inverse(double *A, unsigned n) {
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ret = LAPACKE_dgetri(LAPACK_COL_MAJOR, n, A, n, ipiv);
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return ret;
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}
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#endif
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@ -81,9 +81,11 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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SM3(slater_inverse, dim, nupdates, u, col_update_index);
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} else if (version == "sm4") {
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SM4(slater_inverse, dim, nupdates, u, col_update_index);
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#ifdef MKL
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} else if (version == "lapack") {
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memcpy(slater_inverse, slater_matrix, dim * dim * sizeof(double));
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inverse(slater_inverse, dim);
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#endif
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} else {
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std::cerr << "Unknown version " << version << std::endl;
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exit(1);
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