[gmx-users] Re: Diatomic in MeCN NPT (NH and PR) simulation segfaults after 1 us

[benjfitz]

Justin,
The main result is that extending the run in 500 ns chunks, per your
suggestion, appears to bypass this error. I used the first method listed on
the gromacs page for extending runs. 

tpbconv -s cs2-npt-1us-b.tpr -extend 500000 -o cs2-npt-1pt5us-c.tpr
mdrun -s cs2-npt-1pt5us-c.tpr -cpi cs2-npt-1us-b.cpt -nt 4

Unsurprisingly, my NVT run that attempted to complete the simulation in one
pass failed at 1.07 us.
Benj



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