Cristian Di Pietrantonio
Cristian Di Pietrantonio
@GiovanniBussi you are right, I have been overly vague. I was waiting for the user to provide me authorization to share the test case. You can find it in the...
Hi Giovanni, here is the log file, [md_carb.log](https://github.com/plumed/plumed2/files/7195792/md_carb.log)
Hi Giovanni, running the same simulation with gromacs/2020.3 + plumed/2.6.1 gives the following result, ``` On 1 MPI rank, each using 15 OpenMP threads Computing: Num Num Call Wall time...
Hi Giovanni, I have compiled gromacs/2021 with plumed 2.6.1, following your instructions. It results in a slow simulation too, indicating that there is something in plumed that does not work...
Hi Giovanni, were you able to reproduce the issue? Best regards, Cristian Di Pietrantonio
Hi @vsoch , I did some experiments ``` $shpc add /scratch/pawsey0001/cdipietrantonio/tensorflow.sif amdih:tensorflow:latest SINGULARITY is not installed, functionality might be limited. Registry entry amdih was added! Before shpc install, edit: /software/projects/pawsey0001/cdipietrantonio/setonix/python/lib/python3.9/site-packages/singularity_hpc-0.1.24-py3.9.egg/registry/amdih/container.yaml...
Hi @vsoch, how is the work on this PR going?
HI @dayatsin-amd , LLVM and device-libs are (should be) those of 5.6.1 release because I have downloaded all projects using the `repo` tool. As you can also see here: ```...
Thanks for the update, we will try the new version as soon as possible!
I agree, I find myself in a similar situation. One should be able to run these tests without privileged access.