kaibinary

IN:06479556 GROMACS 2023 on Young

IN:06721906 GROMACS 2024.2 [Request #1252505](https://myservices.ucl.ac.uk/requests/1252505) GROMACS 2024.2 `+cp2k +double` variant required.

First install `ImageMagick 7.1.1-31` and then set the shell environment variables. ```sh module load r/4.3.3-openblas/gnu-10.2.0 wget https://github.com/ImageMagick/ImageMagick/archive/refs/tags/7.1.1-31.tar.gz tar -xf 7.1.1-31.tar.gz cd ImageMagick-7.1.1-31 ./configure --prefix=${HOME}/imagemagick/7.1.1-31 make -j4 make install INCLUDE_PATH=$INCLUDE_PATH:~/imagemagick/7.1.1-31/include PKG_CONFIG_PATH=$PKG_CONFIG_PATH:~/imagemagick/7.1.1-31/lib/pkgconfig...

[Request 1280405](https://myservices.ucl.ac.uk/requests/1280405) cp2k +pytorch +cuda required for V100 (`cuda_arch=70`) and A100 (`cuda_arch=80`) [CP2K v2024.1](https://github.com/spack/spack/blob/v0.22.1/var/spack/repos/builtin/packages/cp2k/package.py) is available with Spack (libtorch interface + Nequip and Allegro models available since v2023.2). Can potentially...

Testing personal install; ```Shell module purge module load python3/3.9-gnu-10.2.0 module load mpi/openmpi/4.0.5/gnu-10.2.0 virtualenv ~/py-gpaw source ~/py-gpaw/bin/activate pip install --no-cache-dir pip --upgrade wget https://gitlab.com/libxc/libxc/-/archive/6.2.2/libxc-6.2.2.tar.bz2 tar -xf libxc-6.2.2.tar.bz2 cd libxc-6.2.2 autoreconf -i...

Testing a parallel calculation. ```Console (py-gpaw) [mmm0001@login02 gpaw-24.6.0]$ gpaw install-data ~/ Available setups and pseudopotentials [*] https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-24.1.0.tar.gz https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.9.20000.tar.gz https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.9.11271.tar.gz https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.9.9672.tar.gz https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.8.7929.tar.gz https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.6.6300.tar.gz https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.5.3574.tar.gz Selected gpaw-setups-24.1.0.tar.gz. Downloading... Extracting tarball into /home/mmm0001/...

User requires a scalapack enabled version. https://www.netlib.org/scalapack/

ScaLAPACK doesn't like GCC 10.2.0 b/c of https://github.com/Reference-ScaLAPACK/scalapack/issues/73

Trying out the ScaLAPACK's `master` branch (commit `25935e1`); ```Shell module purge module load python3/3.9-gnu-10.2.0 module load mpi/openmpi/4.0.5/gnu-10.2.0 module load cmake/3.27.3 virtualenv ~/py-gpaw source ~/py-gpaw/bin/activate pip install --no-cache-dir pip --upgrade #...

Running the following buildscript on Young; ```Shell #!/usr/bin/env bash ############################################### # Installing NWChem # # Built with Intel MPI and MKL. # Builds for architecture - need to build on...