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.

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

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

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

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.

I have a number of updates available in my fork which can be
merged here when the system is down.