C-rescale and anisotropic scaling not caught at grompp stage
Hi, this is a really small issue but I guess it can save time to some users.
The C-rescale thermostat does not support anisotropic scaling, however gmx grompp
does not seem to care (no warnings/errors). I get an error when running gmx mdrun
:
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Program: gmx mdrun, version 2024-dev
Source file: src/gromacs/mdlib/coupling.cpp (line 1142)
Fatal error:
C-rescale pressure coupling type Anisotropic not supported yet
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
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Shouldn't this be caught at the pre-processing stage, when the .tpr
file is generated?