Add arch files CRAY-XC40/50

cp2k · Sep 24, 2020 · 96d2733 · 96d2733
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diff --git a/arch/CRAY-XC40_gnu.psmp b/arch/CRAY-XC40_gnu.psmp
@@ -0,0 +1,73 @@
+# Tested with: GFortran 8.3.0, MPICH 3.2.1, Cray-libsci 20.06.1, Cray-FFTW 3.3.8, Libint 2.6.0,
+#              Libxc 4.3.4, libxsmm 1.16.1, ELPA 2020.05.001, PLUMED 2.6.1, SPGLIB 1.16.0
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, September 2020)
+
+# Cray XC40 (Piz Daint, CSCS, multi-core partition)
+
+# Program environments:
+#  module add daint-mc
+#  module rm PrgEnv-cray
+#  module add PrgEnv-gnu
+#  module add cray-fftw
+
+GNU_PATH    = /store/psi/psi01/mkrack/daint/mc/gnu/8.3.0
+MPI_PATH    = $(GNU_PATH)/mpich
+
+CC          = cc
+FC          = ftn
+LD          = ftn
+AR          = ar -r
+
+include       $(MPI_PATH)/plumed/2.6.1/lib/plumed/src/lib/Plumed.inc.static
+
+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
+
+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/4.3.4/include
+LIBXC_LIB   = $(GNU_PATH)/libxc/4.3.4/lib
+
+LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
+LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
+
+SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0/include
+SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0/lib
+
+CFLAGS      = -O3 -fopenmp -ftree-vectorize -funroll-loops -g
+
+DFLAGS      = -D__ELPA
+DFLAGS     += -D__FFTW3
+#DFLAGS     += -D__HAS_smm_dnn
+DFLAGS     += -D__LIBINT
+DFLAGS     += -D__LIBXC
+DFLAGS     += -D__LIBXSMM
+DFLAGS     += -D__MAX_CONTR=4
+DFLAGS     += -D__MPI_VERSION=3
+DFLAGS     += -D__PLUMED2
+DFLAGS     += -D__SPGLIB
+DFLAGS     += -D__parallel
+DFLAGS     += -D__SCALAPACK
+#DFLAGS     += -D__CHECK_DIAG
+
+FCFLAGS     = $(CFLAGS) $(DFLAGS)
+FCFLAGS    += -ffree-form
+FCFLAGS    += -ffree-line-length-none
+FCFLAGS    += -std=f2008
+FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+FCFLAGS    += -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC) -I$(SPGLIB_INC)
+
+LDFLAGS     = $(FCFLAGS) -static
+
+LIBS        = $(PLUMED_DEPENDENCIES) -lz
+LIBS       += $(ELPA_LIB)/libelpa_openmp.a
+LIBS       += $(LIBXC_LIB)/libxcf03.a
+LIBS       += $(LIBXC_LIB)/libxc.a
+LIBS       += $(LIBINT_LIB)/libint2.a
+LIBS       += $(SPGLIB_LIB)/libsymspg.a
+#LIBS       += /apps/common/UES/easybuild/sources/c/CP2K/libsmm_dnn_cray.gnu.a
+LIBS       += $(LIBXSMM_LIB)/libxsmmf.a
+LIBS       += $(LIBXSMM_LIB)/libxsmm.a
+LIBS       += -ldl -lstdc++
diff --git a/arch/CRAY-XC50_gnu.psmp b/arch/CRAY-XC50_gnu.psmp
@@ -0,0 +1,85 @@
+# Tested with: GFortran 8.3.0, MPICH 3.2.1, Cray-libsci 20.06.1, Cray-FFTW 3.3.8, Libint 2.6.0,
+#              Libxc 4.3.4, libxsmm 1.16.1, ELPA 2020.05.001, PLUMED 2.6.1, SPGLIB 1.16.0
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, September 2020)
+
+# Cray XC50 (Piz Daint, CSCS, GPU partition)
+
+# Program environments:
+#  module add daint-gpu
+#  module rm PrgEnv-cray
+#  module add PrgEnv-gnu
+#  module add cray-fftw
+#  module add cudatoolkit
+
+GNU_PATH    = /store/psi/psi01/mkrack/daint/gpu/gnu/8.3.0
+MPI_PATH    = $(GNU_PATH)/mpich
+
+GPUVER      = P100
+
+CC          = cc
+CXX         = CC
+NVCC        = nvcc
+FC          = ftn
+LD          = ftn
+AR          = ar -r
+
+include       $(MPI_PATH)/plumed/2.6.1/lib/plumed/src/lib/Plumed.inc.static
+
+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
+
+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/4.3.4/include
+LIBXC_LIB   = $(GNU_PATH)/libxc/4.3.4/lib
+
+LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
+LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
+
+SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0/include
+SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0/lib
+
+CFLAGS      = -O3 -fopenmp -ftree-vectorize -funroll-loops -g
+CXXFLAGS    = $(CFLAGS) -std=c++11 # -D__CUDA
+
+DFLAGS      = -D__ACC
+DFLAGS     += -D__DBCSR_ACC
+DFLAGS     += -D__ELPA
+DFLAGS     += -D__FFTW3
+#DFLAGS     += -D__HAS_smm_dnn
+DFLAGS     += -D__LIBINT
+DFLAGS     += -D__LIBXC
+DFLAGS     += -D__LIBXSMM
+DFLAGS     += -D__MAX_CONTR=4
+DFLAGS     += -D__MPI_VERSION=3
+DFLAGS     += -D__PLUMED2
+#DFLAGS     += -D__PW_CUDA
+DFLAGS     += -D__SPGLIB
+DFLAGS     += -D__parallel
+DFLAGS     += -D__SCALAPACK
+#DFLAGS     += -D__CHECK_DIAG
+
+NVFLAGS     = $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
+
+FCFLAGS     = $(CFLAGS) $(DFLAGS)
+FCFLAGS    += -ffree-form
+FCFLAGS    += -ffree-line-length-none
+FCFLAGS    += -std=f2008
+FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+FCFLAGS    += -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC) -I$(SPGLIB_INC)
+
+LDFLAGS     = $(FCFLAGS) # -static
+
+LIBS        = $(PLUMED_DEPENDENCIES) -lz
+LIBS       += $(ELPA_LIB)/libelpa_openmp.a
+LIBS       += $(LIBXC_LIB)/libxcf03.a
+LIBS       += $(LIBXC_LIB)/libxc.a
+LIBS       += $(LIBINT_LIB)/libint2.a
+LIBS       += $(SPGLIB_LIB)/libsymspg.a
+#LIBS       += /apps/common/UES/easybuild/sources/c/CP2K/libsmm_dnn_cray.gnu.a
+LIBS       += $(LIBXSMM_LIB)/libxsmmf.a
+LIBS       += $(LIBXSMM_LIB)/libxsmm.a
+LIBS       += -lcudart -lcublas -lcufft -lnvrtc -lrt
+LIBS       += -ldl -lstdc++