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Update GNU arch files (libint 2.5.0)
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,42 +1,42 @@ | ||
| # Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, ELPA 2017.05.003, PLUMED 2.4.1 | ||
| # Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019) | ||
| CC = gcc | ||
| CPP = | ||
| FC = mpif90 | ||
| LD = mpif90 | ||
| AR = ar -r | ||
| include $(MPI_PATH)/plumed/2.4.1/lib/plumed/src/lib/Plumed.inc.static | ||
| ELPA_VER = 2017.05.003 | ||
| ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER) | ||
| ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib | ||
| FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include | ||
| FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib | ||
| LIBINT_INC = $(GCC_DIR)/libint/1.1.6-default-regtest/include | ||
| LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-default-regtest/lib | ||
| LIBXC_INC = $(GCC_DIR)/libxc/4.3.4-regtest/include | ||
| LIBXC_LIB = $(GCC_DIR)/libxc/4.3.4-regtest/lib | ||
| DFLAGS = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC \ | ||
| -D__MPI_VERSION=3 -D__PLUMED2 \ | ||
| -D__parallel -D__SCALAPACK -D__CHECK_DIAG | ||
| CPPFLAGS = | ||
| WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \ | ||
| -Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \ | ||
| -Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow \ | ||
| -Wunused-but-set-variable -Wunused-dummy-argument -Wunused-variable \ | ||
| -Werror | ||
| FCFLAGS = $(DFLAGS) -O1 -fcheck=bounds,do,recursion,pointer -ffree-form \ | ||
| -ffree-line-length-none -fimplicit-none -fno-omit-frame-pointer \ | ||
| -g -mtune=generic -std=f2008 \ | ||
| -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules \ | ||
| -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) $(WFLAGS) | ||
| LDFLAGS = $(FCFLAGS) -fsanitize=leak | ||
| LIBS = $(PLUMED_DEPENDENCIES) -ldl -lgsl -lgslcblas -lz \ | ||
| $(ELPA_LIB)/libelpa.a -lstdc++ \ | ||
| $(LIBXC_LIB)/libxcf03.a \ | ||
| $(LIBXC_LIB)/libxc.a \ | ||
| $(LIBINT_LIB)/libderiv.a \ | ||
| $(LIBINT_LIB)/libint.a \ | ||
| $(FFTW_LIB)/libfftw3.a \ | ||
| $(MPI_LIBRARY_PATH)/libscalapack-regtest.a \ | ||
| $(LIBPATH)/liblapack-regtest.a \ | ||
| $(LIBPATH)/libblas-regtest.a | ||
| # Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 2.5.0, Libxc 4.3.4, ELPA 2017.05.003, PLUMED 2.4.1 | ||
| # Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2019) | ||
| CC = mpicc | ||
| CPP = | ||
| FC = mpif90 | ||
| LD = mpif90 | ||
| AR = ar -r | ||
| include $(MPI_PATH)/plumed/2.4.1/lib/plumed/src/lib/Plumed.inc.static | ||
| ELPA_VER = 2017.05.003 | ||
| ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER) | ||
| ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib | ||
| FFTW_INC = $(GNU_PATH)/fftw/3.3-regtest/include | ||
| FFTW_LIB = $(GNU_PATH)/fftw/3.3-regtest/lib | ||
| LIBINT_INC = $(GNU_PATH)/libint/2.5.0-lmax-4-regtest/include | ||
| LIBINT_LIB = $(GNU_PATH)/libint/2.5.0-lmax-4-regtest/lib | ||
| LIBXC_INC = $(GNU_PATH)/libxc/4.3.4-regtest/include | ||
| LIBXC_LIB = $(GNU_PATH)/libxc/4.3.4-regtest/lib | ||
| CFLAGS = -g -march=native | ||
| CPPFLAGS = | ||
| DFLAGS = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC \ | ||
| -D__MPI_VERSION=3 -D__PLUMED2 \ | ||
| -D__parallel -D__SCALAPACK -D__CHECK_DIAG | ||
| WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \ | ||
| -Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \ | ||
| -Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow \ | ||
| -Wunused-but-set-variable -Wunused-dummy-argument -Wunused-variable \ | ||
| -Werror | ||
| FCFLAGS = $(CFLAGS) -std=f2008 \ | ||
| $(DFLAGS) -O1 -fcheck=bounds,do,recursion,pointer -ffree-form \ | ||
| -ffree-line-length-none -fimplicit-none -fno-omit-frame-pointer \ | ||
| -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules \ | ||
| -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) $(WFLAGS) | ||
| LDFLAGS = $(FCFLAGS) -fsanitize=leak | ||
| LIBS = $(PLUMED_DEPENDENCIES) -ldl -lgsl -lgslcblas -lz \ | ||
| $(ELPA_LIB)/libelpa.a -lstdc++ \ | ||
| $(LIBXC_LIB)/libxcf03.a \ | ||
| $(LIBXC_LIB)/libxc.a \ | ||
| $(LIBINT_LIB)/libint2.a \ | ||
| $(FFTW_LIB)/libfftw3.a \ | ||
| $(MPI_LIBRARY_PATH)/libscalapack-regtest.a \ | ||
| $(LIBPATH)/liblapack-regtest.a \ | ||
| $(LIBPATH)/libblas-regtest.a |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,33 +1,34 @@ | ||
| # Tested with: GFortran 7.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 1.1.6, Libxc 4.3.4 | ||
| # Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019) | ||
| CC = gcc | ||
| CPP = | ||
| FC = gfortran | ||
| LD = gfortran | ||
| AR = ar -r | ||
| FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include | ||
| FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib | ||
| LIBINT_INC = $(GCC_DIR)/libint/1.1.6-default-regtest/include | ||
| LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-default-regtest/lib | ||
| LIBXC_INC = $(GCC_DIR)/libxc/4.3.4-regtest/include | ||
| LIBXC_LIB = $(GCC_DIR)/libxc/4.3.4-regtest/lib | ||
| DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__CHECK_DIAG | ||
| CPPFLAGS = | ||
| WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \ | ||
| -Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \ | ||
| -Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow \ | ||
| -Wunused-but-set-variable -Wunused-dummy-argument -Wunused-variable \ | ||
| -Werror | ||
| FCFLAGS = $(DFLAGS) -O1 -fcheck=bounds,do,recursion,pointer -ffree-form \ | ||
| -ffree-line-length-none -fimplicit-none -fno-omit-frame-pointer \ | ||
| -fopenmp -g -mtune=generic -std=f2008 \ | ||
| -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) $(WFLAGS) | ||
| LDFLAGS = $(FCFLAGS) -fsanitize=leak | ||
| LIBS = $(LIBPATH)/liblapack-regtest.a \ | ||
| $(LIBPATH)/libblas-regtest.a \ | ||
| $(FFTW_LIB)/libfftw3.a \ | ||
| $(FFTW_LIB)/libfftw3_threads.a \ | ||
| $(LIBXC_LIB)/libxcf03.a \ | ||
| $(LIBXC_LIB)/libxc.a \ | ||
| $(LIBINT_LIB)/libderiv.a \ | ||
| $(LIBINT_LIB)/libint.a | ||
| # Tested with: GFortran 7.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 2.5.0, Libxc 4.3.4 | ||
| # Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2019) | ||
| CC = gcc | ||
| CPP = | ||
| FC = gfortran | ||
| LD = gfortran | ||
| AR = ar -r | ||
| FFTW_INC = $(GNU_PATH)/fftw/3.3-regtest/include | ||
| FFTW_LIB = $(GNU_PATH)/fftw/3.3-regtest/lib | ||
| LIBINT_INC = $(GNU_PATH)/libint/2.5.0-lmax-4-regtest/include | ||
| LIBINT_LIB = $(GNU_PATH)/libint/2.5.0-lmax-4-regtest/lib | ||
| LIBXC_INC = $(GNU_PATH)/libxc/4.3.4-regtest/include | ||
| LIBXC_LIB = $(GNU_PATH)/libxc/4.3.4-regtest/lib | ||
| DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__CHECK_DIAG | ||
| CFLAGS = -fopenmp -g -march=native | ||
| CPPFLAGS = | ||
| WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \ | ||
| -Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \ | ||
| -Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow \ | ||
| -Wunused-but-set-variable -Wunused-dummy-argument -Wunused-variable \ | ||
| -Werror | ||
| FCFLAGS = $(CFLAGS) -std=f2008 \ | ||
| $(DFLAGS) -O1 -fcheck=bounds,do,recursion,pointer -ffree-form \ | ||
| -ffree-line-length-none -fimplicit-none -fno-omit-frame-pointer \ | ||
| -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) $(WFLAGS) | ||
| LDFLAGS = $(FCFLAGS) -fsanitize=leak | ||
| LIBS = $(LIBXC_LIB)/libxcf03.a \ | ||
| $(LIBXC_LIB)/libxc.a \ | ||
| $(LIBINT_LIB)/libint2.a \ | ||
| $(FFTW_LIB)/libfftw3.a \ | ||
| $(FFTW_LIB)/libfftw3_threads.a \ | ||
| $(LIBPATH)/liblapack-regtest.a \ | ||
| $(LIBPATH)/libblas-regtest.a \ | ||
| -lstdc++ |