Update arch files

cp2k · Feb 25, 2022 · e385615 · e385615
1 parent 38cbf0e
commit e385615
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Showing 5 changed files with 15 additions and 15 deletions.
diff --git a/arch/CRAY-XC40-gnu.psmp b/arch/CRAY-XC40-gnu.psmp
@@ -11,7 +11,7 @@
 #        A full toolchain installation is performed as default.
 #        Replace or adapt the "module add" commands below if needed.
 #
-# Author: Matthias Krack (24.02.2022)
+# Author: Matthias Krack (25.02.2022)
 #
 # \
    if [ "${0}" = "${BASH_SOURCE}" ]; then \
@@ -90,7 +90,7 @@ LD             := ftn
 AR             := ar -r
 
 # cc, CC, and ftn include already the proper -march flag
-CFLAGS         := -O3 -fopenmp -funroll-loops -g
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
 
 DFLAGS         := -D__parallel
 DFLAGS         += -D__SCALAPACK

diff --git a/arch/CRAY-XC50-gnu.psmp b/arch/CRAY-XC50-gnu.psmp
@@ -11,7 +11,7 @@
 #        A full toolchain installation is performed as default.
 #        Replace or adapt the "module add" commands below if needed.
 #
-# Author: Matthias Krack (24.02.2022)
+# Author: Matthias Krack (25.02.2022)
 #
 # \
    if [ "${0}" = "${BASH_SOURCE}" ]; then \
@@ -98,7 +98,7 @@ LD             := ftn
 AR             := ar -r
 
 # cc, CC, and ftn include already the proper -march flag
-CFLAGS         := -O3 -fopenmp -funroll-loops -g
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
 
 DFLAGS         := -D__parallel
 DFLAGS         += -D__SCALAPACK

diff --git a/arch/Linux-gnu-aarch64.psmp b/arch/Linux-gnu-aarch64.psmp
@@ -4,13 +4,13 @@
 #
 # Tested with: GNU 11.2.0, MPICH 3.3.2,
 #              ScaLAPACK 2.1.0, OpenBLAS 0.3.19, FFTW 3.3.10, LIBINT 2.6.0,
-#              LIBXC 5.2.2, ELPA 2021.11.001, PLUMED 2.7.3, SPGLIB 1.16.2,
+#              LIBXC 5.2.2, ELPA 2021.11.002, PLUMED 2.7.3, SPGLIB 1.16.2,
 #              LIBVORI 210412, GSL 2.7, COSMA 2.5.1, SIRIUS 7.3.0
 #
 # Usage: Source this arch file and then run make as instructed.
 #        A full toolchain installation is performed as default.
 #
-# Author: Matthias Krack (03.02.2022)
+# Author: Matthias Krack (25.02.2022)
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -39,7 +39,7 @@
 DO_CHECKS      := no
 SHARED         := no
 USE_COSMA      := 2.5.1
-USE_ELPA       := 2021.11.001
+USE_ELPA       := 2021.11.002
 USE_FFTW       := 3.3.10
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
@@ -69,7 +69,7 @@ FC             := mpif90
 LD             := mpif90
 AR             := ar -r
 
-CFLAGS         := -O3 -fopenmp -funroll-loops -g -mtune=native
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=native
 
 DFLAGS         := -D__parallel
 DFLAGS         += -D__SCALAPACK

diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp
@@ -4,7 +4,7 @@
 #
 # Tested with: GNU 10.3.0 (and 11.2.0), MPICH 3.3.2 (and OpenMPI 4.1.1),
 #              ScaLAPACK 2.1.0, OpenBLAS 0.3.19, FFTW 3.3.10, LIBINT 2.6.0,
-#              LIBXC 5.2.2, ELPA 2021.11.001, PLUMED 2.7.3, SPGLIB 1.16.2,
+#              LIBXC 5.2.2, ELPA 2021.11.002, PLUMED 2.7.3, SPGLIB 1.16.2,
 #              LIBVORI 210412, GSL 2.7, COSMA 2.5.1, SIRIUS 7.3.1
 # on the Merlin cluster (PSI)
 #
@@ -13,7 +13,7 @@
 #        Optionally, GNU compiler and MPICH version can be specified as arguments.
 #        Replace or adapt the "module add" commands below if needed.
 #
-# Author: Matthias Krack (03.02.2022)
+# Author: Matthias Krack (25.02.2022)
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -49,7 +49,7 @@
 DO_CHECKS      := no
 SHARED         := no
 USE_COSMA      := 2.5.1
-USE_ELPA       := 2021.11.001
+USE_ELPA       := 2021.11.002
 USE_FFTW       := 3.3.10
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
@@ -79,7 +79,7 @@ FC             := mpif90
 LD             := mpif90
 AR             := ar -r
 
-CFLAGS         := -O3 -fopenmp -funroll-loops -g -mtune=native
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=native
 
 DFLAGS         := -D__parallel
 DFLAGS         += -D__SCALAPACK

diff --git a/arch/Linux-intel-x86_64.psmp b/arch/Linux-intel-x86_64.psmp
@@ -3,7 +3,7 @@
 # CP2K (Intel/MKL x86_64) arch file for Linux clusters
 #
 # Tested with: Intel 20.4/21.4/22.1 , Intel MPI, Intel MKL,
-#              LIBINT 2.6.0, LIBXC 5.2.2, ELPA 2021.11.001,
+#              LIBINT 2.6.0, LIBXC 5.2.2, ELPA 2021.11.002,
 #              PLUMED 2.7.3, SPGLIB 1.16.2, LIBVORI 210412,
 #              GSL 2.7, COSMA 2.5.1, SIRIUS 7.3.1
 # on the Merlin cluster (PSI)
@@ -13,7 +13,7 @@
 #        Optionally, the Intel compiler version can be specified as argument.
 #        Replace or adapt the "module add" commands below if needed.
 #
-# Author: Matthias Krack (03.02.2022)
+# Author: Matthias Krack (25.02.2022)
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -46,7 +46,7 @@
 DO_CHECKS      := no
 SHARED         := no
 USE_COSMA      := 2.5.1
-USE_ELPA       := 2021.11.001
+USE_ELPA       := 2021.11.002
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 210412