Update GNU arch files

cp2k · Jan 4, 2021 · 3a18b80 · 3a18b80
1 parent 62e4ad5
commit 3a18b80
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Showing 3 changed files with 57 additions and 31 deletions.
diff --git a/arch/Linux-x86-64-gfortran-regtest.psmp b/arch/Linux-x86-64-gfortran-regtest.psmp
@@ -20,15 +20,15 @@ FFTW_LIB    = $(GNU_PATH)/fftw/3.3-regtest/lib
 LIBINT_INC  = $(GNU_PATH)/libint/2.6.0-lmax-4-regtest/include
 LIBINT_LIB  = $(GNU_PATH)/libint/2.6.0-lmax-4-regtest/lib
 
-LIBVORI_LIB = $(GNU_PATH)/libvori/201229/lib
+LIBVORI_LIB = $(GNU_PATH)/libvori/201229-regtest/lib
 
 LIBXC_INC   = $(GNU_PATH)/libxc/4.3.4-regtest/include
 LIBXC_LIB   = $(GNU_PATH)/libxc/4.3.4-regtest/lib
 
-SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0/include
-SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0/lib
+SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0-regtest/include
+SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0-regtest/lib
 
-CFLAGS      = -O1 -fopenmp -g -mtune=generic
+CFLAGS      = -O2 -fopenmp -g -march=native -mtune=native
 
 DFLAGS      = -D__ELPA
 DFLAGS     += -D__FFTW3
@@ -59,14 +59,17 @@ WFLAGS     += -Werror=unused-dummy-argument
 WFLAGS     += -Werror=unused-variable
 
 FCFLAGS     = $(CFLAGS) $(DFLAGS) $(WFLAGS)
+FCFLAGS    += -fbacktrace
 FCFLAGS    += -fcheck=bounds,do,recursion,pointer
 FCFLAGS    += -ffree-form
 FCFLAGS    += -ffree-line-length-none
 FCFLAGS    += -fimplicit-none
 FCFLAGS    += -fno-omit-frame-pointer
 FCFLAGS    += -std=f2008
 FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
-FCFLAGS    += -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)
+FCFLAGS    += -I$(FFTW_INC)
+FCFLAGS    += -I$(LIBINT_INC)
+FCFLAGS    += -I$(LIBXC_INC)
 
 LDFLAGS     = $(FCFLAGS) -fsanitize=leak
 
@@ -82,4 +85,5 @@ LIBS       += $(FFTW_LIB)/libfftw3_threads.a
 LIBS       += $(MPI_LIBRARY_PATH)/libscalapack-regtest.a
 LIBS       += $(LIBPATH)/liblapack-regtest.a
 LIBS       += $(LIBPATH)/libblas-regtest.a
-LIBS       += -ldl -lstdc++
+LIBS       += -ldl
+LIBS       += -lstdc++
diff --git a/arch/Linux-x86-64-gfortran.psmp b/arch/Linux-x86-64-gfortran.psmp
@@ -1,38 +1,43 @@
-# Tested with: GFortran 8.3.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3,
-#              Libint 2.6.0, Libxc 4.3.4, libxsmm 1.15, ELPA 2019.05.001, PLUMED 2.5.2, SPGLIB 1.12.2
-# Author: Matthias Krack (matthias.krack@psi.ch, PSI, August 2020)
+# Tested with: GFortran 8.3.0, MPICH 3.3, LAPACK 3.9.0, ScaLAPACK 2.0.2, FFTW 3.3,
+#              LIBINT 2.6.0, LIBXC 4.3.4, ELPA 2020.05.001, PLUMED 2.6.2, SPGLIB 1.16.0,
+#              LIBVORI 201229, LIBXSMM 1.16.1
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, December 2020)
 
 CC          = mpicc
 FC          = mpif90
 LD          = mpif90
 AR          = ar -r
 
-include       $(MPI_PATH)/plumed/2.5.2/lib/plumed/src/lib/Plumed.inc.static
+include       $(MPI_PATH)/plumed2/2.6.2/lib/plumed/src/lib/Plumed.inc.static
 
-ELPA_VER    = 2019.05.001
-ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/include/elpa_openmp-$(ELPA_VER)
-ELPA_LIB    = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/lib
+ELPA_VER    = 2020.05.001
+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/include
 FFTW_LIB    = $(GNU_PATH)/fftw/3.3/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/201229/lib
+
 LIBXC_INC   = $(GNU_PATH)/libxc/4.3.4/include
 LIBXC_LIB   = $(GNU_PATH)/libxc/4.3.4/lib
 
-LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.15/include
-LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.15/lib
+LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
+LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
 
-SPGLIB_INC  = $(GNU_PATH)/spglib/1.12.2/include
-SPGLIB_LIB  = $(GNU_PATH)/spglib/1.12.2/lib
+SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0/include
+SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0/lib
 
-CFLAGS      = -O2 -fopenmp -g -mtune=native
+CFLAGS      = -O2 -fopenmp -g -march=native -mtune=native
 
 DFLAGS      = -D__ELPA
 DFLAGS     += -D__FFTW3
+DFLAGS     += -D__GSL
 DFLAGS     += -D__LIBINT
+DFLAGS     += -D__LIBVORI
 DFLAGS     += -D__LIBXC
 DFLAGS     += -D__LIBXSMM
 DFLAGS     += -D__MPI_VERSION=3
@@ -42,18 +47,23 @@ DFLAGS     += -D__parallel
 DFLAGS     += -D__SCALAPACK
 
 FCFLAGS     = $(CFLAGS) $(DFLAGS)
+FCFLAGS    += -fbacktrace
 FCFLAGS    += -ffree-form
 FCFLAGS    += -ffree-line-length-none
 FCFLAGS    += -ftree-vectorize
 FCFLAGS    += -funroll-loops
 FCFLAGS    += -std=f2008
 FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
-FCFLAGS    += -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC)
+FCFLAGS    += -I$(FFTW_INC)
+FCFLAGS    += -I$(LIBINT_INC)
+FCFLAGS    += -I$(LIBXC_INC)
+FCFLAGS    += -I$(LIBXSMM_INC)
 
 LDFLAGS     = $(FCFLAGS) -static-libgfortran
 
-LIBS        = $(PLUMED_DEPENDENCIES) -lgsl -lgslcblas -lz
+LIBS        = $(PLUMED_DEPENDENCIES) $(GSL_LIBRARY_DIR)/libgsl.a $(GSL_LIBRARY_DIR)/libgslcblas.a $(LIBPATH)/libz.a
 LIBS       += $(ELPA_LIB)/libelpa_openmp.a
+LIBS       += $(LIBVORI_LIB)/libvori.a
 LIBS       += $(LIBXC_LIB)/libxcf03.a
 LIBS       += $(LIBXC_LIB)/libxc.a
 LIBS       += $(LIBINT_LIB)/libint2.a
@@ -65,4 +75,6 @@ LIBS       += $(LIBXSMM_LIB)/libxsmm.a
 LIBS       += $(MPI_LIBRARY_PATH)/libscalapack.a
 LIBS       += $(LIBPATH)/liblapack.a
 LIBS       += $(LIBPATH)/libblas.a
-LIBS       += -ldl -lpthread -lstdc++
+LIBS       += -ldl
+LIBS       += -lpthread
+LIBS       += -lstdc++
diff --git a/arch/Linux-x86-64-gfortran.ssmp b/arch/Linux-x86-64-gfortran.ssmp
@@ -1,5 +1,6 @@
-# Tested with: GFortran 8.3.0, FFTW 3.3, LAPACK 3.8.0, Libint 2.6.0, Libxc 4.3.4, libxsmm 1.15, SPGLIB 1.12.2
-# Author: Matthias Krack (matthias.krack@psi.ch, PSI, August 2020)
+# Tested with: GFortran 8.3.0, LAPACK 3.9.0, FFTW 3.3, LIBINT 2.6.0,
+#             LIBXC 4.3.4, SPGLIB 1.16.0, LIBVORI 201229, LIBXSMM 1.16.1
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, December 2020)
 
 CC          = gcc
 FC          = gfortran
@@ -12,34 +13,42 @@ FFTW_LIB    = $(GNU_PATH)/fftw/3.3/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/201229/lib
+
 LIBXC_INC   = $(GNU_PATH)/libxc/4.3.4/include
 LIBXC_LIB   = $(GNU_PATH)/libxc/4.3.4/lib
 
-LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.15/include
-LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.15/lib
+LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
+LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
 
-SPGLIB_INC  = $(GNU_PATH)/spglib/1.12.2/include
-SPGLIB_LIB  = $(GNU_PATH)/spglib/1.12.2/lib
+SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0/include
+SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0/lib
 
-CFLAGS      = -O2 -fopenmp -g -mtune=native
+CFLAGS      = -O2 -fopenmp -g -march=native -mtune=native
 
 DFLAGS      = -D__FFTW3
 DFLAGS     += -D__LIBINT
+DFLAGS     += -D__LIBVORI
 DFLAGS     += -D__LIBXC
 DFLAGS     += -D__LIBXSMM
 DFLAGS     += -D__SPGLIB
 
 FCFLAGS     = $(CFLAGS) $(DFLAGS)
+FCFLAGS    += -fbacktrace
 FCFLAGS    += -ffree-form
 FCFLAGS    += -ffree-line-length-none
 FCFLAGS    += -ftree-vectorize
 FCFLAGS    += -funroll-loops
 FCFLAGS    += -std=f2008
-FCFLAGS    += -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC)
+FCFLAGS    += -I$(FFTW_INC)
+FCFLAGS    += -I$(LIBINT_INC)
+FCFLAGS    += -I$(LIBXC_INC)
+FCFLAGS    += -I$(LIBXSMM_INC)
 
 LDFLAGS     = $(FCFLAGS) -static
 
-LIBS        = $(LIBXC_LIB)/libxcf03.a
+LIBS        = $(LIBVORI_LIB)/libvori.a
+LIBS       += $(LIBXC_LIB)/libxcf03.a
 LIBS       += $(LIBXC_LIB)/libxc.a
 LIBS       += $(LIBINT_LIB)/libint2.a
 LIBS       += $(SPGLIB_LIB)/libsymspg.a
@@ -49,4 +58,5 @@ LIBS       += $(LIBXSMM_LIB)/libxsmmf.a
 LIBS       += $(LIBXSMM_LIB)/libxsmm.a
 LIBS       += $(LIBPATH)/liblapack.a
 LIBS       += $(LIBPATH)/libblas.a
-LIBS       += -ldl -lpthread -lstdc++
+LIBS       += -ldl
+LIBS       += -lstdc++