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Update arch files (ELPA)

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This commit is contained in:
Matthias Krack 2022-12-13 12:50:46 +01:00
parent eb0d6eed04
commit f5c3e5700f
5 changed files with 15 additions and 15 deletions
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6
arch/CRAY-XC40-gnu.psmp
View file

@ -3,7 +3,7 @@
# 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 2022.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# COSMA 2.6.2, ELPA 2022.11.001.rc2, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0,
# SIRIUS 7.3.2, SPGLIB 1.16.2
#
@ -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 (26.10.2022)
# Author: Matthias Krack (13.12.2022)
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
@ -62,7 +62,7 @@
# Set options
DO_CHECKS := no
USE_COSMA := 2.6.2
USE_ELPA := 2022.05.001
USE_ELPA := 2022.11.001.rc2
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621

6
arch/CRAY-XC50-gnu.psmp
View file

@ -3,7 +3,7 @@
# 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 2022.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# COSMA 2.6.2, ELPA 2022.11.001.rc2, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0,
# SIRIUS 7.3.2, SPGLIB 1.16.2
#
@ -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 (26.10.2022)
# Author: Matthias Krack (13.12.2022)
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
@ -65,7 +65,7 @@
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.2
USE_ELPA := 2022.05.001
USE_ELPA := 2022.11.001.rc2
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621

6
arch/Linux-gnu-aarch64.psmp
View file

@ -4,13 +4,13 @@
#
# Tested with: GNU 12.2.0, MPICH 3.4.3,
# ScaLAPACK 2.2.1, OpenBLAS 0.3.21, FFTW 3.3.10, LIBINT 2.6.0,
# LIBXC 6.0.0, ELPA 2022.05.001, PLUMED 2.8.0, SPGLIB 1.16.2,
# LIBXC 6.0.0, ELPA 2022.11.001.rc2, PLUMED 2.8.0, 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 (25.11.2022)
# Author: Matthias Krack (13.12.2022)
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -42,7 +42,7 @@ DO_CHECKS := no
SHARED := no
TARGET_CPU := native
USE_COSMA := 2.6.2
USE_ELPA := 2022.05.001
USE_ELPA := 2022.11.001.rc2
USE_FFTW := 3.3.10
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0

6
arch/Linux-gnu-x86_64.psmp
View file

@ -4,7 +4,7 @@
#
# Tested with: GNU 12.2.0, MPICH 3.4.3 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 2022.05.001, PLUMED 2.8.0, SPGLIB 1.16.2,
# LIBXC 6.0.0, ELPA 2022.11.001.rc2, PLUMED 2.8.0, 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)
#
@ -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 (01.12.2022)
# Author: Matthias Krack (13.12.2022)
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -57,7 +57,7 @@ DO_CHECKS := no
SHARED := no
TARGET_CPU := native
USE_COSMA := 2.6.2
USE_ELPA := 2022.05.001
USE_ELPA := 2022.11.001.rc2
USE_FFTW := 3.3.10
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0

6
arch/Linux-intel-x86_64.psmp
View file

@ -3,7 +3,7 @@
# 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 2022.05.001,
# LIBINT 2.6.0, LIBXC 6.0.0, ELPA 2022.11.001.rc2,
# PLUMED 2.8.0, SPGLIB 1.16.2, LIBVORI 220621,
# GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2
# 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 (26.10.2022)
# Author: Matthias Krack (13.12.2022)
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -48,7 +48,7 @@ DO_CHECKS := no
SHARED := no
TARGET_CPU := native
USE_COSMA := 2.6.2
USE_ELPA := 2022.05.001
USE_ELPA := 2022.11.001.rc2
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621