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mkrack committed Sep 8, 2021
1 parent 16bf1ad commit 09450f3
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12 changes: 6 additions & 6 deletions arch/Linux-x86-64-gfortran-generic.ssmp
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
# Tested with: GFortran 8.3.0, LAPACK 3.9.1, FFTW 3.3.9, LIBINT 2.6.0,
# LIBXC 5.1.5, SPGLIB 1.16.0, LIBVORI 210412
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2021)
# LIBXC 5.1.6, SPGLIB 1.16.2, LIBVORI 210412
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, September 2021)

CC = gcc
FC = gfortran
Expand All @@ -15,11 +15,11 @@ LIBINT_LIB = $(GNU_PATH)/libint/2.6.0-lmax-4/lib

LIBVORI_LIB = $(GNU_PATH)/libvori/210412/lib

LIBXC_INC = $(GNU_PATH)/libxc/5.1.5/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.5/lib
LIBXC_INC = $(GNU_PATH)/libxc/5.1.6/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.6/lib

SPGLIB_INC = $(GNU_PATH)/spglib/1.16.0/include
SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.0/lib
SPGLIB_INC = $(GNU_PATH)/spglib/1.16.2/include
SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.2/lib

CFLAGS = -O2 -fopenmp -fopenmp-simd -g -mtune=generic

Expand Down
32 changes: 20 additions & 12 deletions arch/Linux-x86-64-gfortran-regtest.psmp
Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
# Tested with: GFortran 8.3.0, MPICH 3.3, ScaLAPACK 6819b24, OpenBLAS 0.3.15,
# FFTW 3.3.9, LIBINT 2.6.0, LIBXC 5.1.5, ELPA 2021.05.001,
# PLUMED 2.7.2, SPGLIB 1.16.0, LIBVORI 210412,
# Tested with: GFortran 8.3.0, MPICH 3.3, ScaLAPACK 6819b24, OpenBLAS 0.3.17,
# FFTW 3.3.9, LIBINT 2.6.0, LIBXC 5.1.6, ELPA 2021.05.002,
# PLUMED 2.7.2, SPGLIB 1.16.2, LIBVORI 210412, GSL 2.7,
# SIRIUS 7.2.5, COSMA 2.5.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2021)
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, September 2021)

CC = mpicc
FC = mpif90
Expand All @@ -11,29 +11,35 @@ AR = ar -r

include $(MPI_PATH)/plumed2/2.7.2/lib/plumed/src/lib/Plumed.inc.static

BLAS_INC = $(GNU_PATH)/OpenBLAS/0.3.17/include
BLAS_LIB = $(GNU_PATH)/OpenBLAS/0.3.17/lib

COSMA_INC = $(GNU_PATH)/COSMA/2.5.1/include
COSMA_LIB = $(GNU_PATH)/COSMA/2.5.1/lib

ELPA_VER = 2021.05.001
ELPA_VER = 2021.05.002
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa_openmp-$(ELPA_VER)
ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib

FFTW_INC = $(GNU_PATH)/fftw/3.3.9/include
FFTW_LIB = $(GNU_PATH)/fftw/3.3.9/lib

GSL_INC = $(GNU_PATH)/gsl/2.7/include
GSL_LIB = $(GNU_PATH)/gsl/2.7/lib

LIBINT_INC = $(GNU_PATH)/libint/2.6.0-lmax-4/include
LIBINT_LIB = $(GNU_PATH)/libint/2.6.0-lmax-4/lib

LIBVORI_LIB = $(GNU_PATH)/libvori/210412/lib

LIBXC_INC = $(GNU_PATH)/libxc/5.1.5/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.5/lib
LIBXC_INC = $(GNU_PATH)/libxc/5.1.6/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.6/lib

SIRIUS_INC = $(GNU_PATH)/sirius/7.2.5/include
SIRIUS_LIB = $(GNU_PATH)/sirius/7.2.5/lib

SPGLIB_INC = $(GNU_PATH)/spglib/1.16.0/include
SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.0/lib
SPGLIB_INC = $(GNU_PATH)/spglib/1.16.2/include
SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.2/lib

CFLAGS = -O2 -fopenmp -fopenmp-simd -g -march=native -mtune=native

Expand Down Expand Up @@ -75,9 +81,11 @@ FCFLAGS += -ffree-line-length-none
FCFLAGS += -fimplicit-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
FCFLAGS += -I$(BLAS_INC)
FCFLAGS += -I$(COSMA_INC)
FCFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
FCFLAGS += -I$(FFTW_INC)
FCFLAGS += -I$(GSL_INC)
FCFLAGS += -I$(LIBINT_INC)
FCFLAGS += -I$(LIBXC_INC)
FCFLAGS += -I$(SIRIUS_INC)
Expand All @@ -95,7 +103,7 @@ LIBS += $(SPGLIB_LIB)/libsymspg.a
# Only needed for SIRIUS
LIBS += ${SIRIUS_LIB}/libsirius.a
LIBS += $(GNU_PATH)/SpFFT/1.0.4/lib/libspfft.a
LIBS += $(GNU_PATH)/SpLA/1.4.0/lib/libspla.a
LIBS += $(GNU_PATH)/SpLA/1.5.1/lib/libspla.a
LIBS += $(GNU_PATH)/hdf5/1.12.0/lib/libhdf5.a
# Only needed for COSMA
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
Expand All @@ -106,8 +114,8 @@ LIBS += $(COSMA_LIB)/libcosta.a
LIBS += $(FFTW_LIB)/libfftw3_omp.a
LIBS += $(FFTW_LIB)/libfftw3.a
LIBS += $(MPI_LIBRARY_PATH)/libscalapack.a
LIBS += $(GNU_PATH)/OpenBLAS/0.3.15/lib/libopenblas.a
LIBS += $(GSL_LIBRARY_DIR)/libgsl.a $(GSL_LIBRARY_DIR)/libgslcblas.a
LIBS += $(BLAS_LIB)/libopenblas.a
LIBS += $(GSL_LIB)/libgsl.a $(GSL_LIB)/libgslcblas.a
LIBS += $(LIBPATH)/libz.a
LIBS += -ldl
LIBS += -lstdc++
18 changes: 9 additions & 9 deletions arch/Linux-x86-64-gfortran-shared.psmp
Original file line number Diff line number Diff line change
@@ -1,13 +1,13 @@
# Tested with: GFortran 8.3.0, MPICH 3.3, ScaLAPACK 6819b24, OpenBLAS 0.3.15,
# FFTW 3.3.9, LIBINT 2.6.0, LIBXC 5.1.5, LIBXSMM 1.16.1, ELPA 2021.05.001
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2021)
# Tested with: GFortran 8.3.0, MPICH 3.3, ScaLAPACK 6819b24, OpenBLAS 0.3.17,
# FFTW 3.3.9, LIBINT 2.6.0, LIBXC 5.1.6, LIBXSMM 1.16.2, ELPA 2021.05.002
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, September 2021)

CC = mpicc
FC = mpif90
LD = mpif90
AR = ar -r

ELPA_VER = 2021.05.001
ELPA_VER = 2021.05.002
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa_openmp-$(ELPA_VER)
ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib

Expand All @@ -17,11 +17,11 @@ FFTW_LIB = $(GNU_PATH)/fftw/3.3.9/lib
LIBINT_INC = $(GNU_PATH)/libint/2.6.0-lmax-6/include
LIBINT_LIB = $(GNU_PATH)/libint/2.6.0-lmax-6/lib

LIBXC_INC = $(GNU_PATH)/libxc/5.1.5/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.5/lib
LIBXC_INC = $(GNU_PATH)/libxc/5.1.6/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.6/lib

LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.2/include
LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.2/lib

CFLAGS = -O2 -fPIC -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=native -mtune=native

Expand Down Expand Up @@ -55,4 +55,4 @@ LIBS += -L$(LIBINT_LIB) -lint2
LIBS += -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
LIBS += -L$(FFTW_LIB) -lfftw3_omp -lfftw3
LIBS += -L$(MPI_LIBRARY_PATH) -lscalapack
LIBS += -L$(GNU_PATH)/OpenBLAS/0.3.15/lib -lopenblas
LIBS += -L$(GNU_PATH)/OpenBLAS/0.3.17/lib -lopenblas
39 changes: 23 additions & 16 deletions arch/Linux-x86-64-gfortran.psmp
Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
# Tested with: GFortran 8.3.0, MPICH 3.3, ScaLAPACK 6819b24, OpenBLAS 0.3.15,
# FFTW 3.3.9, LIBINT 2.6.0, LIBXC 5.1.5, ELPA 2021.05.001,
# PLUMED 2.7.2, SPGLIB 1.16.0, LIBVORI 210412, LIBXSMM 1.16.1,
# SIRIUS 7.2.5, COSMA 2.5.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2021)
# Tested with: GFortran 8.3.0, MPICH 3.3, ScaLAPACK 6819b24, OpenBLAS 0.3.17,
# FFTW 3.3.9, LIBINT 2.6.0, LIBXC 5.1.6, ELPA 2021.05.002,
# PLUMED 2.7.2, SPGLIB 1.16.2, LIBVORI 210412, GSL 2.7,
# LIBXSMM 1.16.2, SIRIUS 7.2.5, COSMA 2.5.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, September 2021)

CC = mpicc
FC = mpif90
Expand All @@ -11,32 +11,38 @@ AR = ar -r

include $(MPI_PATH)/plumed2/2.7.2/lib/plumed/src/lib/Plumed.inc.static

BLAS_INC = $(GNU_PATH)/OpenBLAS/0.3.17/include
BLAS_LIB = $(GNU_PATH)/OpenBLAS/0.3.17/lib

COSMA_INC = $(GNU_PATH)/COSMA/2.5.1/include
COSMA_LIB = $(GNU_PATH)/COSMA/2.5.1/lib

ELPA_VER = 2021.05.001
ELPA_VER = 2021.05.002
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa_openmp-$(ELPA_VER)
ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib

FFTW_INC = $(GNU_PATH)/fftw/3.3.9/include
FFTW_LIB = $(GNU_PATH)/fftw/3.3.9/lib

GSL_INC = $(GNU_PATH)/gsl/2.7/include
GSL_LIB = $(GNU_PATH)/gsl/2.7/lib

LIBINT_INC = $(GNU_PATH)/libint/2.6.0-lmax-6/include
LIBINT_LIB = $(GNU_PATH)/libint/2.6.0-lmax-6/lib

LIBVORI_LIB = $(GNU_PATH)/libvori/210412/lib

LIBXC_INC = $(GNU_PATH)/libxc/5.1.5/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.5/lib
LIBXC_INC = $(GNU_PATH)/libxc/5.1.6/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.6/lib

LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.2/include
LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.2/lib

SIRIUS_INC = $(GNU_PATH)/sirius/7.2.5/include
SIRIUS_LIB = $(GNU_PATH)/sirius/7.2.5/lib

SPGLIB_INC = $(GNU_PATH)/spglib/1.16.0/include
SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.0/lib
SPGLIB_INC = $(GNU_PATH)/spglib/1.16.2/include
SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.2/lib

CFLAGS = -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=native -mtune=native

Expand All @@ -62,9 +68,11 @@ FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
FCFLAGS += -I$(BLAS_INC)
FCFLAGS += -I$(COSMA_INC)
FCFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
FCFLAGS += -I$(FFTW_INC)
FCFLAGS += -I$(GSL_INC)
FCFLAGS += -I$(LIBINT_INC)
FCFLAGS += -I$(LIBXC_INC)
FCFLAGS += -I$(LIBXSMM_INC)
Expand All @@ -85,7 +93,7 @@ LIBS += $(LIBXSMM_LIB)/libxsmm.a
# Only needed for SIRIUS
LIBS += ${SIRIUS_LIB}/libsirius.a
LIBS += $(GNU_PATH)/SpFFT/1.0.4/lib/libspfft.a
LIBS += $(GNU_PATH)/SpLA/1.4.0/lib/libspla.a
LIBS += $(GNU_PATH)/SpLA/1.5.1/lib/libspla.a
LIBS += $(GNU_PATH)/hdf5/1.12.0/lib/libhdf5.a
# Only needed for COSMA
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
Expand All @@ -96,9 +104,8 @@ LIBS += $(COSMA_LIB)/libcosta.a
LIBS += $(FFTW_LIB)/libfftw3_omp.a
LIBS += $(FFTW_LIB)/libfftw3.a
LIBS += $(MPI_LIBRARY_PATH)/libscalapack.a
LIBS += $(GNU_PATH)/OpenBLAS/0.3.15/lib/libopenblas.a
LIBS += $(GSL_LIBRARY_DIR)/libgsl.a $(GSL_LIBRARY_DIR)/libgslcblas.a
LIBS += $(BLAS_LIB)/libopenblas.a
LIBS += $(GSL_LIB)/libgsl.a $(GSL_LIB)/libgslcblas.a
LIBS += $(LIBPATH)/libz.a
LIBS += -ldl
LIBS += -lpthread
LIBS += -lstdc++
16 changes: 8 additions & 8 deletions arch/Linux-x86-64-gfortran.ssmp
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
# Tested with: GFortran 8.3.0, LAPACK 3.9.1, FFTW 3.3.9, LIBINT 2.6.0,
# LIBXC 5.1.5, SPGLIB 1.16.0, LIBVORI 210412, LIBXSMM 1.16.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2021)
# LIBXC 5.1.6, SPGLIB 1.16.2, LIBVORI 210412, LIBXSMM 1.16.2
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, September 2021)

CC = gcc
FC = gfortran
Expand All @@ -15,14 +15,14 @@ LIBINT_LIB = $(GNU_PATH)/libint/2.6.0-lmax-6/lib

LIBVORI_LIB = $(GNU_PATH)/libvori/210412/lib

LIBXC_INC = $(GNU_PATH)/libxc/5.1.5/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.5/lib
LIBXC_INC = $(GNU_PATH)/libxc/5.1.6/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.6/lib

LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.2/include
LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.2/lib

SPGLIB_INC = $(GNU_PATH)/spglib/1.16.0/include
SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.0/lib
SPGLIB_INC = $(GNU_PATH)/spglib/1.16.2/include
SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.2/lib

CFLAGS = -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=native -mtune=native

Expand Down
28 changes: 16 additions & 12 deletions arch/Linux-x86-64-intel-regtest.psmp
Original file line number Diff line number Diff line change
Expand Up @@ -2,9 +2,9 @@
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.1.3.304 Build 20200925
# Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.1 Build 20201112
# Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.3.0 Build 20210609_000000
# Intel MPI, MKL, LIBINT 2.6.0, LIBXC 5.1.5, LIBXSMM 1.16.1, ELPA 2021.05.001, PLUMED 2.7.2, SPGLIB 1.16.0,
# LIBVORI 210412, SIRIUS 7.2.5
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2021)
# Intel MPI, MKL, LIBINT 2.6.0, LIBXC 5.1.6, LIBXSMM 1.16.2, ELPA 2021.05.002, PLUMED 2.7.2, GSL 2.7,
# SPGLIB 1.16.2, LIBVORI 210412, SIRIUS 7.2.5
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, September 2021)

CC = mpiicc
FC = mpiifort
Expand All @@ -13,26 +13,29 @@ AR = ar -r

include $(MPI_PATH)/plumed2/2.7.2/lib/plumed/src/lib/Plumed.inc.static

ELPA_VER = 2021.05.001
ELPA_VER = 2021.05.002
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa_openmp-$(ELPA_VER)
ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib

GSL_INC = $(GNU_PATH)/gsl/2.7/include
GSL_LIB = $(GNU_PATH)/gsl/2.7/lib

LIBINT_INC = $(INTEL_PATH)/libint/2.6.0-lmax-4/include
LIBINT_LIB = $(INTEL_PATH)/libint/2.6.0-lmax-4/lib

LIBVORI_LIB = $(INTEL_PATH)/libvori/210412/lib

LIBXC_INC = $(INTEL_PATH)/libxc/5.1.5/include
LIBXC_LIB = $(INTEL_PATH)/libxc/5.1.5/lib
LIBXC_INC = $(INTEL_PATH)/libxc/5.1.6/include
LIBXC_LIB = $(INTEL_PATH)/libxc/5.1.6/lib

LIBXSMM_INC = $(INTEL_PATH)/libxsmm/1.16.1/include
LIBXSMM_LIB = $(INTEL_PATH)/libxsmm/1.16.1/lib
LIBXSMM_INC = $(INTEL_PATH)/libxsmm/1.16.2/include
LIBXSMM_LIB = $(INTEL_PATH)/libxsmm/1.16.2/lib

SIRIUS_INC = $(INTEL_PATH)/sirius/7.2.5/include
SIRIUS_LIB = $(INTEL_PATH)/sirius/7.2.5/lib

SPGLIB_INC = $(INTEL_PATH)/spglib/1.16.0/include
SPGLIB_LIB = $(INTEL_PATH)/spglib/1.16.0/lib
SPGLIB_INC = $(INTEL_PATH)/spglib/1.16.2/include
SPGLIB_LIB = $(INTEL_PATH)/spglib/1.16.2/lib

CFLAGS = -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost

Expand Down Expand Up @@ -60,6 +63,7 @@ FCFLAGS += -fpp
FCFLAGS += -free
FCFLAGS += -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw
FCFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
FCFLAGS += -I$(GSL_INC)
FCFLAGS += -I$(LIBINT_INC)
FCFLAGS += -I$(LIBXC_INC)
FCFLAGS += -I$(LIBXSMM_INC)
Expand All @@ -81,7 +85,7 @@ LIBS += $(SPGLIB_LIB)/libsymspg.a
# Only needed for SIRIUS
LIBS += ${SIRIUS_LIB}/libsirius.a
LIBS += $(INTEL_PATH)/SpFFT/1.0.4/lib/libspfft.a
LIBS += $(INTEL_PATH)/SpLA/1.4.0/lib/libspla.a
LIBS += $(INTEL_PATH)/SpLA/1.5.1/lib/libspla.a
LIBS += $(INTEL_PATH)/hdf5/1.12.0/lib/libhdf5.a
#
LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a
Expand All @@ -91,7 +95,7 @@ LIBS += $(MKL_LIB)/libmkl_sequential.a
LIBS += $(MKL_LIB)/libmkl_core.a
LIBS += $(MKL_LIB)/libmkl_blacs_intelmpi_lp64.a
LIBS += -Wl,--end-group
LIBS += $(GSL_LIBRARY_DIR)/libgsl.a $(GSL_LIBRARY_DIR)/libgslcblas.a
LIBS += $(GSL_LIB)/libgsl.a $(GSL_LIB)/libgslcblas.a
LIBS += $(LIBPATH)/libz.a
LIBS += $(GCC_LIBRARY_DIR)/libstdc++.a

Expand Down

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