Enabling Dispersion correction in mdp file with -nb gpu will likely crash mdrun
Hi!
Enabling dispersion correction in mdp file (AllEnerPress) will likely crash mdrun with -nb auto or -nb gpu (tested with 4x 1080Ti) (no matter with or w/o restrains)
starting mdrun 'Protein in water'
50000 steps, 100.0 ps.
step 2400, remaining wall clock time: 96 s imb F 1%
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Program: gmx mdrun, version 2020.3
Source file: src/gromacs/mdlib/dispersioncorrection.cpp (line 403)
Function: DispersionCorrection::setInteractionParameters(DispersionCorrection::InteractionParams*, const interaction_const_t&, const char*)::<lambda()>
MPI rank: 1 (out of 8)
Assertion failed:
Condition: iParams->dispersionCorrectionTable_
We need an initialized table
seems like all 2020.x versions affected
Quick and dirty test case (trp-cage in water) trp-cage.pr.tpr
Edited by Alexey Shvetsov