Update CRAY arch files

cp2k · Mar 23, 2021 · 0fd8515 · 0fd8515
1 parent d05fc2a
commit 0fd8515
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Showing 3 changed files with 12 additions and 5 deletions.
diff --git a/arch/CRAY-XC40_gnu.psmp b/arch/CRAY-XC40_gnu.psmp
@@ -1,4 +1,4 @@
-# Tested with: GFortran 8.3.0, MPICH 3.2.1, Cray-libsci 20.06.1, Cray-FFTW 3.3.8, Libint 2.6.0,
+# 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 5.1.2, 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)
 
@@ -8,6 +8,8 @@
 #  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
 
 GNU_PATH    = /store/psi/psi01/mkrack/daint/mc/gnu/8.3.0
@@ -38,7 +40,8 @@ LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
 SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0/include
 SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0/lib
 
-CFLAGS      = -O3 -fopenmp -ftree-vectorize -funroll-loops -g
+# cc, CC, and ftn include already the proper -march flag
+CFLAGS      = -O3 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
 
 DFLAGS      = -D__ELPA
 DFLAGS     += -D__FFTW3

diff --git a/arch/CRAY-XC40_intel-minimal.psmp b/arch/CRAY-XC40_intel-minimal.psmp
@@ -13,7 +13,7 @@ FC        = ftn
 LD        = ftn
 AR        = ar -r
 
-CFLAGS    = -O3 -fopenmp -fp-model precise -funroll-loops -g -traceback
+CFLAGS    = -O3 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback
 
 DFLAGS    = -D__FFTW3
 DFLAGS   += -D__MAX_CONTR=4

diff --git a/arch/CRAY-XC50_gnu.psmp b/arch/CRAY-XC50_gnu.psmp
@@ -1,4 +1,4 @@
-# Tested with: GFortran 8.3.0, MPICH 3.2.1, Cray-libsci 20.06.1, Cray-FFTW 3.3.8, Libint 2.6.0,
+# 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 5.1.2, 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)
 
@@ -8,6 +8,8 @@
 #  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
 
@@ -43,13 +45,15 @@ LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
 SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0/include
 SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0/lib
 
-CFLAGS      = -O3 -fopenmp -ftree-vectorize -funroll-loops -g
+# cc, CC, and ftn include already the proper -march flag
+CFLAGS      = -O3 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
 CXXFLAGS    = $(CFLAGS) -std=c++11 # -D__CUDA
 
 DFLAGS      = -D__ACC
 DFLAGS     += -D__DBCSR_ACC
 DFLAGS     += -D__ELPA
 DFLAGS     += -D__FFTW3
+#DFLAGS     += -D__GRID_CUDA
 DFLAGS     += -D__LIBINT
 DFLAGS     += -D__LIBVORI
 DFLAGS     += -D__LIBXC