From e10b2e74ebb4b2ffe9124271ecfe1d9cade89876 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Tue, 12 Nov 2019 18:18:43 +0100 Subject: [PATCH] Update Intel arch files --- arch/Linux-x86-64-intel-minimal.popt | 3 ++- arch/Linux-x86-64-intel-minimal.psmp | 3 ++- arch/Linux-x86-64-intel-regtest.popt | 20 ++++++++++++-------- arch/Linux-x86-64-intel-regtest.psmp | 21 +++++++++++++-------- 4 files changed, 29 insertions(+), 18 deletions(-) diff --git a/arch/Linux-x86-64-intel-minimal.popt b/arch/Linux-x86-64-intel-minimal.popt index 2d61a75085..7e49194624 100644 --- a/arch/Linux-x86-64-intel-minimal.popt +++ b/arch/Linux-x86-64-intel-minimal.popt @@ -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 diff --git a/arch/Linux-x86-64-intel-minimal.psmp b/arch/Linux-x86-64-intel-minimal.psmp index e26f740438..d44651311c 100644 --- a/arch/Linux-x86-64-intel-minimal.psmp +++ b/arch/Linux-x86-64-intel-minimal.psmp @@ -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 diff --git a/arch/Linux-x86-64-intel-regtest.popt b/arch/Linux-x86-64-intel-regtest.popt index 2bf1f8d3dd..2432f71c14 100644 --- a/arch/Linux-x86-64-intel-regtest.popt +++ b/arch/Linux-x86-64-intel-regtest.popt @@ -1,8 +1,8 @@ # 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 @@ -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 = $(CFLAGS) @@ -36,11 +38,12 @@ FCFLAGS += -I$(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 \ @@ -48,6 +51,7 @@ LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.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 diff --git a/arch/Linux-x86-64-intel-regtest.psmp b/arch/Linux-x86-64-intel-regtest.psmp index 38e046a5f6..b229c73ea6 100644 --- a/arch/Linux-x86-64-intel-regtest.psmp +++ b/arch/Linux-x86-64-intel-regtest.psmp @@ -1,7 +1,8 @@ # 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 @@ -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 = $(CFLAGS) @@ -35,11 +38,12 @@ FCFLAGS += -I$(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 \ @@ -47,6 +51,7 @@ LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.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