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License: GNU General Public License v3.0
Contains build scripts and instructions for software on a variety of UK HPC resources
License: GNU General Public License v3.0
I have a number of updates available in my fork which can be
merged here when the system is down.
Hi,
Could disk space requirements be added to the byenv build instructions please? My student has attempted to install pytorch (and will also require tensorflow) and has exceeded his quota. It would be useful to know the disk requirements so we can request an increased quota for him.
Thanks,
Dave
Hi @mbareford,
Running through this today I found between the "Setup initial environment" and "Install ML packages" sections of build_miniconda3_cirrus_gpu.md I got command not found
errors for pip
and python
.
I added:
export PATH=${MINICONDA_ML_ROOT}/bin:$PATH
to my version.
This also prevents pip-installing the packages onto the wrong virtual environment in case pip
is found, but is from another location.
Cheers
I am trying to follow the guide here: https://github.com/hpc-uk/build-instructions/blob/main/apps/VASP/build_vasp_6.2.0_ARCHER2_GCC_MKL.md (thank for updating the guide!) to compile VASP linked with MKL.
I seems to get critical errors while running the test suite. There are quite a few failures but one of them is: bulk_InP_SOC_DFT_ISYM
. (export VASP_TESTSUITE_TESTS="bulk_InP_SOC_DFT_ISYM=2
). The tests before this one run fine.
The MPI processed are launched with srun --exclusive -N1 -n4
from an interactive job session.
The errors were like:
WARNING: Sub-Space-Matrix is not hermitian in DAV 16 1.5817296032709554
WARNING: Sub-Space-Matrix is not hermitian in DAV 15 -3.7316666394745477
WARNING: Sub-Space-Matrix is not hermitian in DAV 16 1.5817296032709554
WARNING: Sub-Space-Matrix is not hermitian in DAV 17 -0.48696451466843421
WARNING: Sub-Space-Matrix is not hermitian in DAV 18 -0.55372457718523349
WARNING: Sub-Space-Matrix is not hermitian in DAV 19 0.65066340032911818
WARNING: Sub-Space-Matrix is not hermitian in DAV 20 0.54385871213422110
WARNING: Sub-Space-Matrix is not hermitian in DAV 21 -0.19876054272358654
WARNING: Sub-Space-Matrix is not hermitian in DAV 17 -0.48696451466843421
WARNING: Sub-Space-Matrix is not hermitian in DAV 18 -0.55372457718523349
WARNING: Sub-Space-Matrix is not hermitian in DAV 19 0.65066340032911818
WARNING: Sub-Space-Matrix is not hermitian in DAV 20 0.543858712134221
The sci-lib build I previously compiled appears to work fine with the teststuite though.
It would be useful if you could add EPW to the build as it is not built by default. It is a build target but not included in the "all" target. It can be built by adding
make epw
after the initial make all.
Hi there,
It would be good to update the Isca climate model build instructions to work on the full ARCHER2 system. There's no rush, just flagging so I don't forget...
Thanks!
Andrew
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