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Update Intel arch files
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@mkrack
mkrack committed Nov 12, 2019
1 parent 78cea8e commit e10b2e7
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Showing 4 changed files with 29 additions and 18 deletions.
3 changes: 2 additions & 1 deletion arch/Linux-x86-64-intel-minimal.popt
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# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.3.222 Build 20180410
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.3.199 Build 20190206
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.4.243 Build 20190416
# Intel MPI, MKL
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2019)

CC = mpiicc
FC = mpiifort
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3 changes: 2 additions & 1 deletion arch/Linux-x86-64-intel-minimal.psmp
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Expand Up @@ -2,8 +2,9 @@
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.3.222 Build 20180410
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.3.199 Build 20190206
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.4.243 Build 20190416
# Intel MPI, MKL
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2019)

CC = mpiicc
FC = mpiifort
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20 changes: 12 additions & 8 deletions arch/Linux-x86-64-intel-regtest.popt
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# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.3.199 Build 20190206
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.3.199 Build 20190206
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.4.243 Build 20190416
# Intel MPI, MKL, Libint 2.5.0, Libxc 4.3.4, libxsmm 1.13, ELPA 2019.05.001, PLUMED 2.5.2
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, September 2019)
# Intel MPI, MKL, Libint 2.5.0, Libxc 4.3.4, libxsmm 1.14, ELPA 2019.05.001, PLUMED 2.5.2, SPGLIB 1.12.2
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2019)

include $(MPI_PATH)/plumed/2.5.2/lib/plumed/src/lib/Plumed.inc.static

Expand All @@ -14,15 +14,17 @@ LIBINT_INC = $(INTEL_PATH)/libint/2.5.0-lmax-4/include
LIBINT_LIB = $(INTEL_PATH)/libint/2.5.0-lmax-4/lib
LIBXC_INC = $(INTEL_PATH)/libxc/4.3.4/include
LIBXC_LIB = $(INTEL_PATH)/libxc/4.3.4/lib
LIBXSMM_INC = $(INTEL_PATH)/libxsmm/1.13/include
LIBXSMM_LIB = $(INTEL_PATH)/libxsmm/1.13/lib
LIBXSMM_INC = $(INTEL_PATH)/libxsmm/1.14/include
LIBXSMM_LIB = $(INTEL_PATH)/libxsmm/1.14/lib
SPGLIB_INC = $(INTEL_PATH)/spglib/1.12.2/include
SPGLIB_LIB = $(INTEL_PATH)/spglib/1.12.2/lib

CC = mpiicc
FC = mpiifort
LD = mpiifort
AR = ar -r
DFLAGS = -D__ELPA -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__MKL -D__MPI_VERSION=3 -D__PLUMED2 -D__MAX_CONTR=4 \
-D__MKL -D__MPI_VERSION=3 -D__PLUMED2 -D__SPGLIB -D__MAX_CONTR=4 \
-D__parallel -D__SCALAPACK -D__CHECK_DIAG
CFLAGS = $(DFLAGS) -O2 -xHost
FCFLAGS = $(CFLAGS)
Expand All @@ -36,18 +38,20 @@ FCFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
LDFLAGS = $(FCFLAGS) -static-intel -static_mpi
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
MKL_LIB = ${MKLROOT}/lib/intel64
LIBS = $(PLUMED_DEPENDENCIES) -lgsl -lgslcblas -lz
LIBS += $(ELPA_LIB)/libelpa.a -lstdc++
LIBS = $(PLUMED_DEPENDENCIES) $(GSL_LIBRARY_DIR)/libgsl.a $(GSL_LIBRARY_DIR)/libgslcblas.a $(LIBPATH)/libz.a
LIBS += $(ELPA_LIB)/libelpa.a
LIBS += $(LIBXC_LIB)/libxcf03.a $(LIBXC_LIB)/libxc.a
LIBS += $(LIBINT_LIB)/libint2.a
LIBS += $(LIBXSMM_LIB)/libxsmmf.a $(LIBXSMM_LIB)/libxsmm.a
LIBS += $(SPGLIB_LIB)/libsymspg.a
LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a \
-Wl,--start-group \
$(MKL_LIB)/libmkl_intel_lp64.a \
${MKL_LIB}/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a \
-Wl,--end-group
LIBS += $(GCC_LIBRARY_DIR)/libstdc++.a

# Required due to memory leak that occurs if high optimisations are used
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
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21 changes: 13 additions & 8 deletions arch/Linux-x86-64-intel-regtest.psmp
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# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.3.199 Build 20190206
# Intel MPI, MKL, Libint 2.5.0, Libxc 4.3.4, libxsmm 1.13, ELPA 2019.05.001, PLUMED 2.5.2
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, August 2019)
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.3.199 Build 20190206
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.4.243 Build 20190416
# Intel MPI, MKL, Libint 2.5.0, Libxc 4.3.4, libxsmm 1.14, ELPA 2019.05.001, PLUMED 2.5.2, SPGLIB 1.12.2
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2019)

include $(MPI_PATH)/plumed/2.5.2/lib/plumed/src/lib/Plumed.inc.static

Expand All @@ -13,15 +14,17 @@ LIBINT_INC = $(INTEL_PATH)/libint/2.5.0-lmax-4/include
LIBINT_LIB = $(INTEL_PATH)/libint/2.5.0-lmax-4/lib
LIBXC_INC = $(INTEL_PATH)/libxc/4.3.4/include
LIBXC_LIB = $(INTEL_PATH)/libxc/4.3.4/lib
LIBXSMM_INC = $(INTEL_PATH)/libxsmm/1.13/include
LIBXSMM_LIB = $(INTEL_PATH)/libxsmm/1.13/lib
LIBXSMM_INC = $(INTEL_PATH)/libxsmm/1.14/include
LIBXSMM_LIB = $(INTEL_PATH)/libxsmm/1.14/lib
SPGLIB_INC = $(INTEL_PATH)/spglib/1.12.2/include
SPGLIB_LIB = $(INTEL_PATH)/spglib/1.12.2/lib

CC = mpiicc
FC = mpiifort
LD = mpiifort
AR = ar -r
DFLAGS = -D__ELPA -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__MKL -D__MPI_VERSION=3 -D__PLUMED2 -D__MAX_CONTR=4 \
-D__MKL -D__MPI_VERSION=3 -D__PLUMED2 -D__SPGLIB -D__MAX_CONTR=4 \
-D__parallel -D__SCALAPACK -D__CHECK_DIAG
CFLAGS = $(DFLAGS) -O2 -fopenmp -xHost
FCFLAGS = $(CFLAGS)
Expand All @@ -35,18 +38,20 @@ FCFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
LDFLAGS = $(FCFLAGS) -static-intel -static_mpi
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
MKL_LIB = ${MKLROOT}/lib/intel64
LIBS = $(PLUMED_DEPENDENCIES) -lgsl -lgslcblas -lz
LIBS += $(ELPA_LIB)/libelpa_openmp.a -lstdc++
LIBS = $(PLUMED_DEPENDENCIES) $(GSL_LIBRARY_DIR)/libgsl.a $(GSL_LIBRARY_DIR)/libgslcblas.a $(LIBPATH)/libz.a
LIBS += $(ELPA_LIB)/libelpa_openmp.a
LIBS += $(LIBXC_LIB)/libxcf03.a $(LIBXC_LIB)/libxc.a
LIBS += $(LIBINT_LIB)/libint2.a
LIBS += $(LIBXSMM_LIB)/libxsmmf.a $(LIBXSMM_LIB)/libxsmm.a
LIBS += $(SPGLIB_LIB)/libsymspg.a
LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a \
-Wl,--start-group \
$(MKL_LIB)/libmkl_intel_lp64.a \
${MKL_LIB}/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a \
-Wl,--end-group
LIBS += $(GCC_LIBRARY_DIR)/libstdc++.a

# Required due to memory leak that occurs if high optimisations are used
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
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