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add GROMACS minimal version check #59

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boegel opened this issue Jun 16, 2023 · 2 comments
Open

add GROMACS minimal version check #59

boegel opened this issue Jun 16, 2023 · 2 comments

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@boegel
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boegel commented Jun 16, 2023

A test using the hEGFRDimerSmallerPL GROMACS input fails if the GROMACS version is too old:

Program:     gmx mdrun, version 2019.3
Source file: src/gromacs/fileio/tpxio.cpp (line 2695)
MPI rank:    0 (out of 96)

Fatal error:
reading tpx file (benchmark.tpr) version 119 with version 116 program
@smoors
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smoors commented Jun 17, 2023

if we can convince Victor to provide the non-binary input sources, we can create the .tpr file as part of the test with the gromacs tool grompp, then will always have the correct version.

@boegel
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boegel commented Jun 21, 2023

Input files come from https://www.hecbiosim.ac.uk/access-hpc/benchmarks, so I think only .tpr files are available?

@victorusu: is that correct?

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