Update CRAY-XC50 arch file (add SIRIUS)

cp2k · May 26, 2021 · 94f88ab · 94f88ab
1 parent 75de681
commit 94f88ab
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Showing 2 changed files with 25 additions and 4 deletions.
diff --git a/arch/CRAY-XC40_gnu.psmp b/arch/CRAY-XC40_gnu.psmp
@@ -12,6 +12,7 @@
 # module rm gcc/10.1.0
 # module add gcc/8.3.0
 # module add cray-fftw
+# source /store/psi/psi01/mkrack/daint/mc/gnu/8.3.0/bin/init_mc_gnu.sh
 
 GNU_PATH    = /store/psi/psi01/mkrack/daint/mc/gnu/8.3.0
 MPI_PATH    = $(GNU_PATH)/mpich

diff --git a/arch/CRAY-XC50_gnu.psmp b/arch/CRAY-XC50_gnu.psmp
@@ -1,5 +1,6 @@
 # Tested with: GFortran 8.3.0, MPICH 3.2.1, Cray-libsci 20.09.1, Cray-FFTW 3.3.8, Libint 2.6.0,
-#              LIBXC 5.1.4, LIBVORI 210412, LIBXSMM 1.16.1, ELPA 2020.11.001, PLUMED 2.6.2, SPGLIB 1.16.0
+#              LIBXC 5.1.4, LIBVORI 210412, LIBXSMM 1.16.1, ELPA 2020.11.001, PLUMED 2.6.2,
+#              SPGLIB 1.16.0, GSL 2.6, SIRIUS 7.0.2
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, May 2021)
 
 # Cray XC50 (Piz Daint, CSCS, GPU partition)
@@ -12,6 +13,7 @@
 #  module add gcc/8.3.0
 #  module add cray-fftw
 #  module add cudatoolkit
+#  source /store/psi/psi01/mkrack/daint/gpu/gnu/8.3.0/bin/init_gpu_gnu.sh
 
 GNU_PATH    = /store/psi/psi01/mkrack/daint/gpu/gnu/8.3.0
 MPI_PATH    = $(GNU_PATH)/mpich
@@ -28,9 +30,12 @@ AR          = ar -r
 include       $(MPI_PATH)/plumed2/2.6.2/lib/plumed/src/lib/Plumed.inc.static
 
 ELPA_VER    = 2020.11.001
-ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER)
+ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa_openmp-$(ELPA_VER)
 ELPA_LIB    = $(MPI_PATH)/elpa/$(ELPA_VER)/lib
 
+GSL_INC     = $(GNU_PATH)/gsl/2.6/include
+GSL_LIB     = $(GNU_PATH)/gsl/2.6/lib
+
 LIBINT_INC  = $(GNU_PATH)/libint/2.6.0-lmax-6/include
 LIBINT_LIB  = $(GNU_PATH)/libint/2.6.0-lmax-6/lib
 
@@ -42,6 +47,9 @@ LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.4/lib
 LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
 LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
 
+SIRIUS_INC  = $(GNU_PATH)/sirius/7.0.2/include
+SIRIUS_LIB  = $(GNU_PATH)/sirius/7.0.2/lib
+
 SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0/include
 SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0/lib
 
@@ -52,6 +60,7 @@ DFLAGS      = -D__DBCSR_ACC
 DFLAGS     += -D__ELPA
 DFLAGS     += -D__FFTW3
 DFLAGS     += -D__GRID_CUDA
+DFLAGS     += -D__GSL
 DFLAGS     += -D__LIBINT
 DFLAGS     += -D__LIBVORI
 DFLAGS     += -D__LIBXC
@@ -63,15 +72,18 @@ DFLAGS     += -D__PLUMED2
 DFLAGS     += -D__SPGLIB
 DFLAGS     += -D__parallel
 DFLAGS     += -D__SCALAPACK
+DFLAGS     += -D__SIRIUS
 #DFLAGS     += -D__CHECK_DIAG
 
 NVFLAGS     = $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
 
 CFLAGS     += $(DFLAGS)
 CFLAGS     += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+CFLAGS     += -I$(GSL_INC)
 CFLAGS     += -I$(LIBINT_INC)
 CFLAGS     += -I$(LIBXC_INC)
 CFLAGS     += -I$(LIBXSMM_INC)
+CFLAGS     += -I$(SIRIUS_INC)
 CFLAGS     += -I$(SPGLIB_INC)
 
 CXXFLAGS    = $(CFLAGS) -std=c++11
@@ -85,14 +97,22 @@ FCFLAGS    += -std=f2008
 
 LDFLAGS     = $(FCFLAGS) # -static not possible with CUDA
 
-LIBS        = $(PLUMED_DEPENDENCIES) -lz
-LIBS       += $(ELPA_LIB)/libelpa.a
+LIBS        = $(PLUMED_DEPENDENCIES)
+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
 LIBS       += $(SPGLIB_LIB)/libsymspg.a
 LIBS       += $(LIBXSMM_LIB)/libxsmmf.a
 LIBS       += $(LIBXSMM_LIB)/libxsmm.a
+# Only needed for SIRIUS
+LIBS       += ${SIRIUS_LIB}/libsirius.a
+LIBS       += $(GNU_PATH)/SpFFT/0.9.13/lib/libspfft.a
+LIBS       += $(GNU_PATH)/SpLA/1.2.1/lib/libspla.a
+LIBS       += $(GNU_PATH)/hdf5/1.12.0/lib/libhdf5.a
+#
+LIBS       += $(GSL_LIB)/libgsl.a
+LIBS       += $(GNU_PATH)/lib/libz.a
 LIBS       += -lcudart -lcublas -lcufft -lnvrtc -lrt
 LIBS       += -ldl -lstdc++