From 87ec1599983361d405eede4900a5bf13560f7859 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Thu, 11 Mar 2021 10:31:24 +0100 Subject: [PATCH] Update CRAY arch files (LIBXC and LIBVORI) --- arch/CRAY-XC40_gnu.psmp | 16 ++++++++++------ arch/CRAY-XC50_gnu.psmp | 16 ++++++++++------ 2 files changed, 20 insertions(+), 12 deletions(-) diff --git a/arch/CRAY-XC40_gnu.psmp b/arch/CRAY-XC40_gnu.psmp index bd4d28a0d2..b925cfcf8d 100644 --- 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 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 diff --git a/arch/CRAY-XC50_gnu.psmp b/arch/CRAY-XC50_gnu.psmp index 51fb0ef0bd..7313f9dc07 100644 --- 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 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