Update CRAY arch files

cp2k · Feb 2, 2021 · 62f322b · 62f322b
1 parent 502635d
commit 62f322b
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Showing 3 changed files with 72 additions and 18 deletions.
diff --git a/arch/CRAY-XC40_gnu.psmp b/arch/CRAY-XC40_gnu.psmp
@@ -1,6 +1,6 @@
 # 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)
+#              Libxc 5.1.0, libxsmm 1.16.1, ELPA 2020.11.001, PLUMED 2.6.2, SPGLIB 1.16.0
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, January 2021)
 
 # Cray XC40 (Piz Daint, CSCS, multi-core partition)
 
@@ -18,17 +18,17 @@ FC          = ftn
 LD          = ftn
 AR          = ar -r
 
-include       $(MPI_PATH)/plumed/2.6.1/lib/plumed/src/lib/Plumed.inc.static
+include       $(MPI_PATH)/plumed2/2.6.2/lib/plumed/src/lib/Plumed.inc.static
 
-ELPA_VER    = 2020.05.001
+ELPA_VER    = 2020.11.001
 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
+LIBXC_INC   = $(GNU_PATH)/libxc/5.1.0/include
+LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.0/lib
 
 LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
 LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
@@ -40,7 +40,6 @@ 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
@@ -53,11 +52,16 @@ DFLAGS     += -D__SCALAPACK
 #DFLAGS     += -D__CHECK_DIAG
 
 FCFLAGS     = $(CFLAGS) $(DFLAGS)
+FCFLAGS    += -fbacktrace
 FCFLAGS    += -ffree-form
 FCFLAGS    += -ffree-line-length-none
+FCFLAGS    += -fno-omit-frame-pointer
 FCFLAGS    += -std=f2008
 FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
-FCFLAGS    += -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC) -I$(SPGLIB_INC)
+FCFLAGS    += -I$(LIBINT_INC)
+FCFLAGS    += -I$(LIBXC_INC)
+FCFLAGS    += -I$(LIBXSMM_INC)
+FCFLAGS    += -I$(SPGLIB_INC)
 
 LDFLAGS     = $(FCFLAGS) -static
 
@@ -67,7 +71,6 @@ 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-XC40_intel-minimal.psmp b/arch/CRAY-XC40_intel-minimal.psmp
@@ -0,0 +1,48 @@
+# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.1.1.217 Build 20200306
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, January 2021)
+
+# Cray XC40 (Piz Daint, CSCS, multi-core partition)
+
+# Program environments:
+#  module add daint-mc
+#  module rm PrgEnv-cray
+#  module add PrgEnv-intel
+
+CC        = cc
+FC        = ftn
+LD        = ftn
+AR        = ar -r
+
+CFLAGS    = -O3 -fopenmp -fp-model precise -funroll-loops -g -traceback
+
+DFLAGS    = -D__FFTW3
+DFLAGS   += -D__MAX_CONTR=4
+DFLAGS   += -D__MKL
+DFLAGS   += -D__MPI_VERSION=3
+DFLAGS   += -D__parallel
+DFLAGS   += -D__SCALAPACK
+
+FCFLAGS   = $(CFLAGS) $(DFLAGS)
+FCFLAGS  += -diag-disable=8291
+FCFLAGS  += -diag-disable=8293
+FCFLAGS  += -fpp
+FCFLAGS  += -free
+FCFLAGS  += -I$(MKLROOT)/include
+FCFLAGS  += -I$(MKLROOT)/include/fftw
+
+LDFLAGS   = $(FCFLAGS) -static-intel
+LDFLAGS_C = -nofor_main
+
+MKL_LIB   = $(MKLROOT)/lib/intel64
+
+LIBS      = $(MKL_LIB)/libmkl_scalapack_lp64.a
+LIBS     += -Wl,--start-group
+LIBS     += $(MKL_LIB)/libmkl_intel_lp64.a
+LIBS     += $(MKL_LIB)/libmkl_sequential.a
+LIBS     += $(MKL_LIB)/libmkl_core.a
+LIBS     += $(MKL_LIB)/libmkl_blacs_intelmpi_lp64.a
+LIBS     += -Wl,--end-group
+
+# Required due to memory leak that occurs if high optimisations are used
+mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
+	$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<
diff --git a/arch/CRAY-XC50_gnu.psmp b/arch/CRAY-XC50_gnu.psmp
@@ -1,6 +1,6 @@
 # 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)
+#              Libxc 5.1.0, libxsmm 1.16.1, ELPA 2020.11.001, PLUMED 2.6.2, SPGLIB 1.16.0
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, January 2021)
 
 # Cray XC50 (Piz Daint, CSCS, GPU partition)
 
@@ -23,17 +23,17 @@ FC          = ftn
 LD          = ftn
 AR          = ar -r
 
-include       $(MPI_PATH)/plumed/2.6.1/lib/plumed/src/lib/Plumed.inc.static
+include       $(MPI_PATH)/plumed2/2.6.2/lib/plumed/src/lib/Plumed.inc.static
 
-ELPA_VER    = 2020.05.001
+ELPA_VER    = 2020.11.001
 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
+LIBXC_INC   = $(GNU_PATH)/libxc/5.1.0/include
+LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.0/lib
 
 LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
 LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
@@ -48,7 +48,6 @@ 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
@@ -64,11 +63,16 @@ DFLAGS     += -D__SCALAPACK
 NVFLAGS     = $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
 
 FCFLAGS     = $(CFLAGS) $(DFLAGS)
+FCFLAGS    += -fbacktrace
 FCFLAGS    += -ffree-form
 FCFLAGS    += -ffree-line-length-none
+FCFLAGS    += -fno-omit-frame-pointer
 FCFLAGS    += -std=f2008
 FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
-FCFLAGS    += -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC) -I$(SPGLIB_INC)
+FCFLAGS    += -I$(LIBINT_INC)
+FCFLAGS    += -I$(LIBXC_INC)
+FCFLAGS    += -I$(LIBXSMM_INC)
+FCFLAGS    += -I$(SPGLIB_INC)
 
 LDFLAGS     = $(FCFLAGS) # -static
 
@@ -78,7 +82,6 @@ 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