Update CRAY arch files

cp2k · Oct 27, 2021 · 1faf639 · 1faf639
1 parent 3a7db17
commit 1faf639
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Showing 2 changed files with 9 additions and 24 deletions.
diff --git a/arch/CRAY-XC40_gnu.psmp b/arch/CRAY-XC40_gnu.psmp
@@ -1,17 +1,10 @@
 # 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 5.1.6, LIBVORI 210412, LIBXSMM 1.16.2, ELPA 2021.05.002, PLUMED 2.7.2, 
+#              LIBXC 5.1.7, LIBVORI 210412, LIBXSMM 1.16.2, ELPA 2021.05.002, PLUMED 2.7.2, 
 #              SPGLIB 1.16.2, GSL 2.7, SIRIUS 7.2.7. COSMA 2.5.1
-# Author: Matthias Krack (matthias.krack@psi.ch, PSI, September 2021)
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2021)
 
 # Cray XC40 (Piz Daint, CSCS, multi-core partition)
 
-# Program environments:
-# module add daint-mc
-# module rm PrgEnv-cray
-# module add PrgEnv-gnu
-# module rm gcc/10.1.0
-# module add gcc/8.3.0
-# module add cray-fftw
 # source /store/psi/psi01/mkrack/daint/mc/gnu/8.3.0/bin/init_mc_gnu.sh
 
 GNU_PATH    = /store/psi/psi01/mkrack/daint/mc/gnu/8.3.0
@@ -39,8 +32,8 @@ LIBINT_LIB  = $(GNU_PATH)/libint/2.6.0-lmax-6/lib
 
 LIBVORI_LIB = $(GNU_PATH)/libvori/210412/lib
 
-LIBXC_INC   = $(GNU_PATH)/libxc/5.1.6/include
-LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.6/lib
+LIBXC_INC   = $(GNU_PATH)/libxc/5.1.7/include
+LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.7/lib
 
 LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.2/include
 LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.2/lib

diff --git a/arch/CRAY-XC50_gnu.psmp b/arch/CRAY-XC50_gnu.psmp
@@ -1,19 +1,11 @@
 # 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 5.1.6, LIBVORI 210412, LIBXSMM 1.16.2, ELPA 2021.05.002, PLUMED 2.7.2,
+#              LIBXC 5.1.7, LIBVORI 210412, LIBXSMM 1.16.2, ELPA 2021.05.002, PLUMED 2.7.2,
 #              SPGLIB 1.16.2, GSL 2.7, SIRIUS 7.2.7, COSMA 2.5.1
-# Author: Matthias Krack (matthias.krack@psi.ch, PSI, September 2021)
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2021)
 
 # Cray XC50 (Piz Daint, CSCS, GPU partition)
 
-# Program environments:
-#  module add daint-gpu
-#  module rm PrgEnv-cray
-#  module add PrgEnv-gnu
-#  module rm gcc/10.1.0
-#  module add gcc/8.3.0
-#  module add cray-fftw
-#  module add cudatoolkit
-#  source /store/psi/psi01/mkrack/daint/gpu/gnu/8.3.0/bin/init_gpu_gnu.sh
+# source /store/psi/psi01/mkrack/daint/gpu/gnu/8.3.0/bin/init_gpu_gnu.sh
 
 GNU_PATH    = /store/psi/psi01/mkrack/daint/gpu/gnu/8.3.0
 MPI_PATH    = $(GNU_PATH)/mpich
@@ -45,8 +37,8 @@ LIBINT_LIB  = $(GNU_PATH)/libint/2.6.0-lmax-6/lib
 
 LIBVORI_LIB = $(GNU_PATH)/libvori/210412/lib
 
-LIBXC_INC   = $(GNU_PATH)/libxc/5.1.6/include
-LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.6/lib
+LIBXC_INC   = $(GNU_PATH)/libxc/5.1.7/include
+LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.7/lib
 
 LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.2/include
 LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.2/lib