update gromacs to use cray-mpich 8.1.30 #162
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cscs-ci run alps;system=todi;uarch=gh200;uenv=gromacs:2024 |
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I am also working on another image with a newer version of GROMACS and PLUMED. Will surely including these MPI specs there. Do you think it is worthwhile in deploying another image with 2024.1? |
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Ah ok, sorry, I've not seen there is another update pending. Then it's probably not worth to deploy this one, as I couldn't see substantial improvements between cray-mpich 8.1.29 and 8.1.30. |
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rebuild the gromacs uenv with latest mpich