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Sync arch files with toolchain

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This commit is contained in:
Matthias Krack 2022-12-26 15:43:38 +01:00 • committed by Ole Schütt
parent 087a370e48
commit 3169bf56b7
6 changed files with 28 additions and 28 deletions
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10
arch/CRAY-XC40-gnu.psmp
View file

@ -3,15 +3,15 @@
# CP2K arch file for Cray-XC40 (Piz Daint, CSCS, multi-core partition)
#
# Tested with: GNU 11.2.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
# COSMA 2.6.2, ELPA 2022.11.001.rc2, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1,
# SIRIUS 7.4.0, SPGLIB 1.16.2
# SIRIUS 7.3.2, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (21.12.2022)
# Author: Matthias Krack (26.12.2022)
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
@ -62,7 +62,7 @@
# Set options
DO_CHECKS := no
USE_COSMA := 2.6.2
USE_ELPA := 2022.11.001.rc2
USE_ELPA := 2022.11.001
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
@ -70,7 +70,7 @@ USE_LIBXC := 6.0.0
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.1
#USE_QUIP := 0.9.10
USE_SIRIUS := 7.4.0
USE_SIRIUS := 7.3.2
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0

10
arch/CRAY-XC50-gnu.psmp
View file

@ -3,15 +3,15 @@
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
# COSMA 2.6.2, ELPA 2022.11.001.rc2, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1,
# SIRIUS 7.4.0, SPGLIB 1.16.2
# SIRIUS 7.3.2, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (21.12.2022)
# Author: Matthias Krack (26.12.2022)
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
@ -65,7 +65,7 @@
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.2
USE_ELPA := 2022.11.001.rc2
USE_ELPA := 2022.11.001
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
@ -73,7 +73,7 @@ USE_LIBXC := 6.0.0
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.1
#USE_QUIP := 0.9.10
USE_SIRIUS := 7.4.0
USE_SIRIUS := 7.3.2
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0

4
arch/Darwin-gnu-arm64.psmp
View file

@ -6,7 +6,7 @@
# Tested with: GNU 12.2.0, MPICH 4.0.3,
# ScaLAPACK 2.2.1, OpenBLAS 0.3.21, FFTW 3.3.10, LIBINT 2.6.0,
# LIBXC 6.0.0, SPGLIB 1.16.2, PLUMED 2.8.1,
# LIBVORI 220621, GSL 2.7, COSMA 2.6.2, SIRIUS 7.4.0
# LIBVORI 220621, GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2
# on an Apple M1 (macOS Ventura 13.1)
#
# Usage: Source this arch file and then run make as instructed.
@ -59,7 +59,7 @@ USE_LIBXC := 6.0.0
USE_OPENBLAS := 0.3.21
USE_PLUMED := 2.8.1
USE_SCALAPACK := 2.2.1
USE_SIRIUS := 7.4.0
USE_SIRIUS := 7.3.2
USE_SPGLIB := 1.16.2
LMAX := 5

12
arch/Linux-gnu-aarch64.psmp
View file

@ -2,15 +2,15 @@
#
# CP2K (GNU aarch64) arch file for Linux clusters
#
# Tested with: GNU 12.2.0, MPICH 3.4.3,
# Tested with: GNU 12.2.0, MPICH 4.0.3,
# ScaLAPACK 2.2.1, OpenBLAS 0.3.21, FFTW 3.3.10, LIBINT 2.6.0,
# LIBXC 6.0.0, ELPA 2022.11.001.rc2, PLUMED 2.8.1, SPGLIB 1.16.2,
# LIBVORI 220621, GSL 2.7, COSMA 2.6.2, SIRIUS 7.4.0
# LIBXC 6.0.0, ELPA 2022.11.001, PLUMED 2.8.1, SPGLIB 1.16.2,
# LIBVORI 220621, GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
#
# Author: Matthias Krack (21.12.2022)
# Author: Matthias Krack (26.12.2022)
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -42,7 +42,7 @@ DO_CHECKS := no
SHARED := no
TARGET_CPU := native
USE_COSMA := 2.6.2
USE_ELPA := 2022.11.001.rc2
USE_ELPA := 2022.11.001
USE_FFTW := 3.3.10
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
@ -53,7 +53,7 @@ USE_OPENBLAS := 0.3.21
USE_PLUMED := 2.8.1
USE_QUIP := 0.9.10
USE_SCALAPACK := 2.2.1
USE_SIRIUS := 7.4.0
USE_SIRIUS := 7.3.2
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0

10
arch/Linux-gnu-x86_64.psmp
View file

@ -4,8 +4,8 @@
#
# Tested with: GNU 12.2.0, MPICH 4.0.3 and OpenMPI 4.1.4,
# ScaLAPACK 2.2.1, OpenBLAS 0.3.21, FFTW 3.3.10, LIBINT 2.6.0,
# LIBXC 6.0.0, ELPA 2022.11.001.rc2, PLUMED 2.8.1, SPGLIB 1.16.2,
# LIBVORI 220621, GSL 2.7, COSMA 2.6.2, SIRIUS 7.4.0, LIBTORCH 1.12.1
# LIBXC 6.0.0, ELPA 2022.11.001, PLUMED 2.8.1, SPGLIB 1.16.2,
# LIBVORI 220621, GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2, LIBTORCH 1.12.1
# on the Merlin cluster (PSI)
#
# Usage: Source this arch file and then run make as instructed.
@ -13,7 +13,7 @@
# Optionally, GNU compiler and MPI implementation can be specified as arguments.
# Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (21.12.2022)
# Author: Matthias Krack (26.12.2022)
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -57,7 +57,7 @@ DO_CHECKS := no
SHARED := no
TARGET_CPU := native
USE_COSMA := 2.6.2
USE_ELPA := 2022.11.001.rc2
USE_ELPA := 2022.11.001
USE_FFTW := 3.3.10
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
@ -69,7 +69,7 @@ USE_OPENBLAS := 0.3.21
USE_PLUMED := 2.8.1
USE_QUIP := 0.9.10
USE_SCALAPACK := 2.2.1
USE_SIRIUS := 7.4.0
USE_SIRIUS := 7.3.2
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0

10
arch/Linux-intel-x86_64.psmp
View file

@ -3,9 +3,9 @@
# CP2K (Intel/MKL x86_64) arch file for Linux clusters
#
# Tested with: Intel 20.4/21.4/22.2 , Intel MPI, Intel MKL,
# LIBINT 2.6.0, LIBXC 6.0.0, ELPA 2022.11.001.rc2,
# LIBINT 2.6.0, LIBXC 6.0.0, ELPA 2022.11.001,
# PLUMED 2.8.1, SPGLIB 1.16.2, LIBVORI 220621,
# GSL 2.7, COSMA 2.6.2, SIRIUS 7.4.0
# GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2
# on the Merlin cluster (PSI)
#
# Usage: Source this arch file and then run make as instructed.
@ -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 (15.12.2022)
# Author: Matthias Krack (26.12.2022)
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -48,14 +48,14 @@ DO_CHECKS := no
SHARED := no
TARGET_CPU := native
USE_COSMA := 2.6.2
USE_ELPA := 2022.11.001.rc2
USE_ELPA := 2022.11.001
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.0.0
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.1
USE_SIRIUS := 7.4.0
USE_SIRIUS := 7.3.2
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0