Update CRAY arch files

cp2k · Jul 30, 2021 · 8ce8fc3 · 8ce8fc3
1 parent a1d9c92
commit 8ce8fc3
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Showing 2 changed files with 14 additions and 14 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 20.09.1, 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 7.0.2. COSMA 2.5.0
+#              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)
 
 # Cray XC40 (Piz Daint, CSCS, multi-core partition)
@@ -24,8 +24,8 @@ AR          = ar -r
 
 include       $(MPI_PATH)/plumed2/2.7.2/lib/plumed/src/lib/Plumed.inc.static
 
-COSMA_INC   = $(GNU_PATH)/COSMA/2.5.0/include
-COSMA_LIB   = $(GNU_PATH)/COSMA/2.5.0/lib
+COSMA_INC   = $(GNU_PATH)/COSMA/2.5.1/include
+COSMA_LIB   = $(GNU_PATH)/COSMA/2.5.1/lib
 
 ELPA_VER    = 2021.05.001
 ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER)
@@ -45,8 +45,8 @@ LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.5/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
+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
@@ -101,8 +101,8 @@ 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)/SpFFT/1.0.4/lib/libspfft.a
+LIBS       += $(GNU_PATH)/SpLA/1.4.0/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
@@ -1,6 +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 5.1.5, LIBVORI 210412, LIBXSMM 1.16.1, ELPA 2021.05.001, PLUMED 2.7.2,
-#              SPGLIB 1.16.0, GSL 2.6, SIRIUS 7.0.2, COSMA 2.5.0
+#              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)
 
 # Cray XC50 (Piz Daint, CSCS, GPU partition)
@@ -29,8 +29,8 @@ AR          = ar -r
 
 include       $(MPI_PATH)/plumed2/2.7.2/lib/plumed/src/lib/Plumed.inc.static
 
-COSMA_INC   = $(GNU_PATH)/COSMA/2.5.0/include
-COSMA_LIB   = $(GNU_PATH)/COSMA/2.5.0/lib
+COSMA_INC   = $(GNU_PATH)/COSMA/2.5.1/include
+COSMA_LIB   = $(GNU_PATH)/COSMA/2.5.1/lib
 
 ELPA_VER    = 2021.05.001
 ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER)
@@ -50,8 +50,8 @@ LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.5/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
+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
@@ -113,8 +113,8 @@ 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)/SpFFT/1.0.4/lib/libspfft.a
+LIBS       += $(GNU_PATH)/SpLA/1.4.0/lib/libspla.a
 LIBS       += $(GNU_PATH)/hdf5/1.12.0/lib/libhdf5.a
 # Only needed for COSMA
 LIBS       += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a