[gmx-users] Mpirun continuing mdrun

rose rahmani rose.rhmn93 at gmail.com
Sun Nov 11 07:23:07 CET 2018


I did 2ns simulation as an equilibration step by mdrun,

Mdrun -v -deffnm md1

and now i want to do product run for 100ns by mpirun,

Grompp -p -f -c md1.gro -t md1.cpt -o md2.tpr -maxwarn 1

Mpirun -np 8 mdrun -v -deffnm md2

but it will crush after few minutes at intialization...
Is that because i use mpirun?


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