Update arch files

cp2k · Oct 10, 2018 · 1fa1f33 · 1fa1f33
1 parent a93afa9
commit 1fa1f33
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Showing 2 changed files with 29 additions and 12 deletions.
diff --git a/arch/Linux-x86-64-gfortran.popt b/arch/Linux-x86-64-gfortran.popt
@@ -1,27 +1,35 @@
-# Tested with: GFortran 6.4.0, MPICH 3.2, LAPACK 3.5.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.4, Libxc 4.0.4, libxsmm 1.9
-# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2018)
+# Tested with: GFortran 7.3.0, MPICH 3.2.1, LAPACK 3.5.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.4, Libxc 4.2.3, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.1.2
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)
 CC          = gcc
 CPP         =
 FC          = mpif90
 LD          = mpif90
 AR          = ar -r
+include       $(MPI_PATH)/plumed/2.1.2-regtest/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/include
 FFTW_LIB    = $(GCC_DIR)/fftw/3.3/lib
 LIBINT_INC  = $(GCC_DIR)/libint/1.1.4-LARGE_L/include
 LIBINT_LIB  = $(GCC_DIR)/libint/1.1.4-LARGE_L/lib
-LIBXC_INC   = $(GCC_DIR)/libxc/4.0.4/include
-LIBXC_LIB   = $(GCC_DIR)/libxc/4.0.4/lib
+LIBXC_INC   = $(GCC_DIR)/libxc/4.2.3/include
+LIBXC_LIB   = $(GCC_DIR)/libxc/4.2.3/lib
 LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.9/include
 LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.9/lib
-DFLAGS      = -D__F2008 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM -D__MPI_VERSION=3\
+DFLAGS      = -D__ELPA=201705 -D__F2008 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM\
+              -D__MPI_VERSION=3 -D__PLUMED2\
               -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
               -D__parallel -D__SCALAPACK
 CPPFLAGS    =
 FCFLAGS     = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
               -ftree-vectorize -funroll-loops -mtune=native -std=f2008\
+              -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules\
               -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC)
 LDFLAGS     = $(FCFLAGS) -static
 LIBS        = $(MPI_LIBRARY_PATH)/libscalapack-gnu.a\
+              $(PLUMED_DEPENDENCIES) -ldl -lz\
+              $(ELPA_LIB)/libelpa.a -lstdc++\
               $(LIBPATH)/liblapack-gnu.a\
               $(LIBPATH)/libblas-gnu.a\
               $(FFTW_LIB)/libfftw3.a\
@@ -31,4 +39,4 @@ LIBS        = $(MPI_LIBRARY_PATH)/libscalapack-gnu.a\
               $(LIBINT_LIB)/libint.a\
               $(LIBXSMM_LIB)/libxsmmf.a\
               $(LIBXSMM_LIB)/libxsmm.a\
-              -ldl
+              -ldl -lpthread
diff --git a/arch/Linux-x86-64-gfortran.psmp b/arch/Linux-x86-64-gfortran.psmp
@@ -1,27 +1,35 @@
-# Tested with: GFortran 6.4.0, MPICH 3.2, LAPACK 3.5.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.4, Libxc 4.0.4, libxsmm 1.9
-# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2018)
+# Tested with: GFortran 7.3.0, MPICH 3.2.1, LAPACK 3.5.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.4, Libxc 4.2.3, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.1.2
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)
 CC          = gcc
 CPP         =
 FC          = mpif90
 LD          = mpif90
 AR          = ar -r
+include       $(MPI_PATH)/plumed/2.1.2-regtest/lib/plumed/src/lib/Plumed.inc.static
+ELPA_VER    = 2017.05.003
+ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/include/elpa_openmp-$(ELPA_VER)
+ELPA_LIB    = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/lib
 FFTW_INC    = $(GCC_DIR)/fftw/3.3/include
 FFTW_LIB    = $(GCC_DIR)/fftw/3.3/lib
 LIBINT_INC  = $(GCC_DIR)/libint/1.1.4-LARGE_L/include
 LIBINT_LIB  = $(GCC_DIR)/libint/1.1.4-LARGE_L/lib
-LIBXC_INC   = $(GCC_DIR)/libxc/4.0.4/include
-LIBXC_LIB   = $(GCC_DIR)/libxc/4.0.4/lib
+LIBXC_INC   = $(GCC_DIR)/libxc/4.2.3/include
+LIBXC_LIB   = $(GCC_DIR)/libxc/4.2.3/lib
 LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.9/include
 LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.9/lib
-DFLAGS      = -D__F2008 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM -D__MPI_VERSION=3\
+DFLAGS      = -D__ELPA=201705 -D__F2008 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM\
+              -D__MPI_VERSION=3 -D__PLUMED2\
               -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
               -D__parallel -D__SCALAPACK
 CPPFLAGS    =
 FCFLAGS     = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
               -fopenmp -ftree-vectorize -funroll-loops -mtune=native -std=f2008\
+              -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules\
               -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC)
 LDFLAGS     = $(FCFLAGS) -static
 LIBS        = $(MPI_LIBRARY_PATH)/libscalapack-gnu.a\
+              $(PLUMED_DEPENDENCIES) -ldl -lz\
+              $(ELPA_LIB)/libelpa_openmp.a -lstdc++\
               $(LIBPATH)/liblapack-gnu.a\
               $(LIBPATH)/libblas-gnu.a\
               $(FFTW_LIB)/libfftw3.a\
@@ -31,4 +39,5 @@ LIBS        = $(MPI_LIBRARY_PATH)/libscalapack-gnu.a\
               $(LIBINT_LIB)/libderiv.a\
               $(LIBINT_LIB)/libint.a\
               $(LIBXSMM_LIB)/libxsmmf.a\
-              $(LIBXSMM_LIB)/libxsmm.a
+              $(LIBXSMM_LIB)/libxsmm.a\
+              -ldl -lpthread