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Bug #2192

Updated by Mark Abraham over 2 years ago

On the 3.3M lignocellulose benchmark, gmx grompp warns that total charge is -0.000267. In double precision, it does not warn. Each moleculetype in the topology claims a qtot of zero, so probably this is an accumulation issue.

More generally, we should use double anywhere that we haven't measured that performance is worth improving via running in single, just like every other HPC application.

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