Update arch files

cp2k · Sep 10, 2021 · 1db7e2e · 1db7e2e
1 parent 78fcdce
commit 1db7e2e
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Showing 2 changed files with 26 additions and 26 deletions.
diff --git a/arch/CRAY-XC40_gnu.psmp b/arch/CRAY-XC40_gnu.psmp
@@ -1,7 +1,7 @@
 # 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 5.1.5, LIBVORI 210412, LIBXSMM 1.16.1, ELPA 2021.05.001, PLUMED 2.7.2, 
-#              SPGLIB 1.16.0, GSL 2.6, SIRIUS 7.2.5. COSMA 2.5.1
-# Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2021)
+#              LIBXC 5.1.6, LIBVORI 210412, LIBXSMM 1.16.2, ELPA 2021.05.002, PLUMED 2.7.2, 
+#              SPGLIB 1.16.2, GSL 2.7, SIRIUS 7.2.5. COSMA 2.5.1
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, September 2021)
 
 # Cray XC40 (Piz Daint, CSCS, multi-core partition)
 
@@ -27,29 +27,29 @@ include       $(MPI_PATH)/plumed2/2.7.2/lib/plumed/src/lib/Plumed.inc.static
 COSMA_INC   = $(GNU_PATH)/COSMA/2.5.1/include
 COSMA_LIB   = $(GNU_PATH)/COSMA/2.5.1/lib
 
-ELPA_VER    = 2021.05.001
+ELPA_VER    = 2021.05.002
 ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(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
+GSL_INC     = $(GNU_PATH)/gsl/2.7/include
+GSL_LIB     = $(GNU_PATH)/gsl/2.7/lib
 
 LIBINT_INC  = $(GNU_PATH)/libint/2.6.0-lmax-6/include
 LIBINT_LIB  = $(GNU_PATH)/libint/2.6.0-lmax-6/lib
 
 LIBVORI_LIB = $(GNU_PATH)/libvori/210412/lib
 
-LIBXC_INC   = $(GNU_PATH)/libxc/5.1.5/include
-LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.5/lib
+LIBXC_INC   = $(GNU_PATH)/libxc/5.1.6/include
+LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.6/lib
 
-LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
-LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
+LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.2/include
+LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.2/lib
 
 SIRIUS_INC  = $(GNU_PATH)/sirius/7.2.5/include
 SIRIUS_LIB  = $(GNU_PATH)/sirius/7.2.5/lib
 
-SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0/include
-SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0/lib
+SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.2/include
+SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.2/lib
 
 # cc, CC, and ftn include already the proper -march flag
 CFLAGS      = -O3 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
@@ -102,7 +102,7 @@ LIBS       += $(LIBXSMM_LIB)/libxsmm.a
 # Only needed for SIRIUS
 LIBS       += ${SIRIUS_LIB}/libsirius.a
 LIBS       += $(GNU_PATH)/SpFFT/1.0.4/lib/libspfft.a
-LIBS       += $(GNU_PATH)/SpLA/1.4.0/lib/libspla.a
+LIBS       += $(GNU_PATH)/SpLA/1.5.1/lib/libspla.a
 LIBS       += $(GNU_PATH)/hdf5/1.12.0/lib/libhdf5.a
 # Only needed for COSMA
 LIBS       += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a

diff --git a/arch/CRAY-XC50_gnu.psmp b/arch/CRAY-XC50_gnu.psmp
@@ -1,7 +1,7 @@
 # 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 5.1.5, LIBVORI 210412, LIBXSMM 1.16.1, ELPA 2021.05.001, PLUMED 2.7.2,
-#              SPGLIB 1.16.0, GSL 2.6, SIRIUS 7.2.5, COSMA 2.5.1
-# Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2021)
+#              LIBXC 5.1.6, LIBVORI 210412, LIBXSMM 1.16.2, ELPA 2021.05.002, PLUMED 2.7.2,
+#              SPGLIB 1.16.2, GSL 2.7, SIRIUS 7.2.5, COSMA 2.5.1
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, September 2021)
 
 # Cray XC50 (Piz Daint, CSCS, GPU partition)
 
@@ -32,29 +32,29 @@ include       $(MPI_PATH)/plumed2/2.7.2/lib/plumed/src/lib/Plumed.inc.static
 COSMA_INC   = $(GNU_PATH)/COSMA/2.5.1/include
 COSMA_LIB   = $(GNU_PATH)/COSMA/2.5.1/lib
 
-ELPA_VER    = 2021.05.001
+ELPA_VER    = 2021.05.002
 ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(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
+GSL_INC     = $(GNU_PATH)/gsl/2.7/include
+GSL_LIB     = $(GNU_PATH)/gsl/2.7/lib
 
 LIBINT_INC  = $(GNU_PATH)/libint/2.6.0-lmax-6/include
 LIBINT_LIB  = $(GNU_PATH)/libint/2.6.0-lmax-6/lib
 
 LIBVORI_LIB = $(GNU_PATH)/libvori/210412/lib
 
-LIBXC_INC   = $(GNU_PATH)/libxc/5.1.5/include
-LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.5/lib
+LIBXC_INC   = $(GNU_PATH)/libxc/5.1.6/include
+LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.6/lib
 
-LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
-LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
+LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.2/include
+LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.2/lib
 
 SIRIUS_INC  = $(GNU_PATH)/sirius/7.2.5/include
 SIRIUS_LIB  = $(GNU_PATH)/sirius/7.2.5/lib
 
-SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0/include
-SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0/lib
+SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.2/include
+SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.2/lib
 
 # cc, CC, and ftn include already the proper -march flag
 CFLAGS      = -O3 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
@@ -114,7 +114,7 @@ LIBS       += $(LIBXSMM_LIB)/libxsmm.a
 # Only needed for SIRIUS
 LIBS       += ${SIRIUS_LIB}/libsirius.a
 LIBS       += $(GNU_PATH)/SpFFT/1.0.4/lib/libspfft.a
-LIBS       += $(GNU_PATH)/SpLA/1.4.0/lib/libspla.a
+LIBS       += $(GNU_PATH)/SpLA/1.5.1/lib/libspla.a
 LIBS       += $(GNU_PATH)/hdf5/1.12.0/lib/libhdf5.a
 # Only needed for COSMA
 LIBS       += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a