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Update CRAY arch files (LIBXC and LIBVORI)

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This commit is contained in:
Matthias Krack 2021-03-11 10:31:24 +01:00
parent 16d1cb426a
commit 87ec159998
2 changed files with 20 additions and 12 deletions
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16
arch/CRAY-XC40_gnu.psmp
View file

@ -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 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)
# LIBXC 5.1.2, LIBVORI 201229, LIBXSMM 1.16.1, ELPA 2020.11.001, PLUMED 2.6.2, SPGLIB 1.16.0
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2021)
# Cray XC40 (Piz Daint, CSCS, multi-core partition)
@ -21,14 +21,16 @@ 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_openmp-$(ELPA_VER)
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(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/5.1.0/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.0/lib
LIBVORI_LIB = $(GNU_PATH)/libvori/201229/lib
LIBXC_INC = $(GNU_PATH)/libxc/5.1.2/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.2/lib
LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
@ -41,6 +43,7 @@ CFLAGS = -O3 -fopenmp -ftree-vectorize -funroll-loops -g
DFLAGS = -D__ELPA
DFLAGS += -D__FFTW3
DFLAGS += -D__LIBINT
DFLAGS += -D__LIBVORI
DFLAGS += -D__LIBXC
DFLAGS += -D__LIBXSMM
DFLAGS += -D__MAX_CONTR=4
@ -66,7 +69,8 @@ FCFLAGS += -I$(SPGLIB_INC)
LDFLAGS = $(FCFLAGS) -static
LIBS = $(PLUMED_DEPENDENCIES) -lz
LIBS += $(ELPA_LIB)/libelpa_openmp.a
LIBS += $(ELPA_LIB)/libelpa.a
LIBS += $(LIBVORI_LIB)/libvori.a
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
LIBS += $(LIBINT_LIB)/libint2.a

16
arch/CRAY-XC50_gnu.psmp
View file

@ -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 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)
# LIBXC 5.1.2, LIBVORI 201229, LIBXSMM 1.16.1, ELPA 2020.11.001, PLUMED 2.6.2, SPGLIB 1.16.0
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2021)
# Cray XC50 (Piz Daint, CSCS, GPU partition)
@ -26,14 +26,16 @@ 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_openmp-$(ELPA_VER)
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(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/5.1.0/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.0/lib
LIBVORI_LIB = $(GNU_PATH)/libvori/201229/lib
LIBXC_INC = $(GNU_PATH)/libxc/5.1.2/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.2/lib
LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
@ -49,6 +51,7 @@ DFLAGS += -D__DBCSR_ACC
DFLAGS += -D__ELPA
DFLAGS += -D__FFTW3
DFLAGS += -D__LIBINT
DFLAGS += -D__LIBVORI
DFLAGS += -D__LIBXC
DFLAGS += -D__LIBXSMM
DFLAGS += -D__MAX_CONTR=4
@ -77,7 +80,8 @@ FCFLAGS += -I$(SPGLIB_INC)
LDFLAGS = $(FCFLAGS) # -static
LIBS = $(PLUMED_DEPENDENCIES) -lz
LIBS += $(ELPA_LIB)/libelpa_openmp.a
LIBS += $(ELPA_LIB)/libelpa.a
LIBS += $(LIBVORI_LIB)/libvori.a
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
LIBS += $(LIBINT_LIB)/libint2.a