diff --git a/arch/CRAY-XC40-gnu.psmp b/arch/CRAY-XC40-gnu.psmp index 88ba3298e7..a306c728b6 100644 --- a/arch/CRAY-XC40-gnu.psmp +++ b/arch/CRAY-XC40-gnu.psmp @@ -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 diff --git a/arch/CRAY-XC50-gnu.psmp b/arch/CRAY-XC50-gnu.psmp index fc09adcba3..50f950b0a5 100644 --- a/arch/CRAY-XC50-gnu.psmp +++ b/arch/CRAY-XC50-gnu.psmp @@ -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 diff --git a/arch/Darwin-gnu-arm64.psmp b/arch/Darwin-gnu-arm64.psmp index adc1030b84..77bb494426 100644 --- a/arch/Darwin-gnu-arm64.psmp +++ b/arch/Darwin-gnu-arm64.psmp @@ -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 diff --git a/arch/Linux-gnu-aarch64.psmp b/arch/Linux-gnu-aarch64.psmp index 3d76fbcb3a..819d91dca8 100644 --- a/arch/Linux-gnu-aarch64.psmp +++ b/arch/Linux-gnu-aarch64.psmp @@ -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 diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp index 487c8fefd7..1e2904e0b8 100644 --- a/arch/Linux-gnu-x86_64.psmp +++ b/arch/Linux-gnu-x86_64.psmp @@ -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 diff --git a/arch/Linux-intel-x86_64.psmp b/arch/Linux-intel-x86_64.psmp index 8aa900a086..112839c831 100644 --- a/arch/Linux-intel-x86_64.psmp +++ b/arch/Linux-intel-x86_64.psmp @@ -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