heatherkellyucl

@balston I think we're missing the optional nvidia modules. > craype-accel-host is for running OpenACC code on the host CPU (OpenACC is essentially turned into OpenMP during compilation), so probably...

Looking at the Cray PE GNU build of VASP 6.3.0 ``` Singularity> module unload PrgEnv-cray Singularity> module load PrgEnv-gnu/8.1.0 Loading craype/2.7.13 ERROR: Conflicting 'PrgEnv-gnu/8.1.0' is loading Loading PrgEnv-gnu/8.1.0 ERROR: Load...

That module is doing rather a lot of scripting itself that I'd expect the module command to be taking care of for it.

@balston What version of environment modules do you have in your VM? (Myriad is 3.2.6 and Young is 4.4.0 - we do have different versions in `/shared/ucl/apps/modules` which are usable)....

Inside the current CrayPE container on Myriad, it says 4.5.2.

Hmm, but if you can load and unload the PrgEnv modules in your VM with 4.5.2, that shouldn't be the problem.

You can test if the module version is the problem by doing this inside the container on Myriad for any of the versions we have, eg: ``` export PATH=/shared/ucl/apps/modules/4.7.0/bin:$PATH export...

Ian has found if you run it with `singularity shell` instead, it uses a different (much older) version of the module command and all works... ``` singularity shell /shared/ucl/apps/CrayPE/CrayPE Singularity>...

Bahleeted: - Running_DL_Poly_Classic_1.2_on_Legion.md - Running_DL_Poly_Classic_1.9_on_Legion.md - Running_DTI-TK_on_Legion.md (no longer installed) - Running_GaussView_5_on_Legion.md - Running_Gaussian_03_on_Legion.md - Running_R_3.0.1_on_Legion.md - Running_SPM_on_Legion.md - Running_StarCCM%2B_on_Legion.md - Running_StarCD_on_Legion.md - Running_Stata__MP_on_Legion.md - Running_TopHat_on_Legion.md Needs a small entry...

- [x] Make small entry for COMSOL as running it in parallel has a fairly complex set of options. ``` module load comsol/53a # $NHOSTS gets the number of nodes...