[gmx-users] .mtx file

Joaquim Rui de Castro Rodrigues joaquim.rodrigues at ipleiria.pt
Thu Mar 10 00:22:55 CET 2016


I don't think the hessian calculation is parallelized. Try running in one core.

Rui Rodrigues

De: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [gromacs.org_gmx-users-bounces at maillist.sys.kth.se] Em Nome De Alexander Alexander [alexanderwien2k at gmail.com]
Enviado: quarta-feira, 9 de Março de 2016 23:00
Para: gmx-users at gromacs.org
Assunto: [gmx-users] .mtx file

Dear Gromacs user,

I was wondering why no .mtx file as hessian file was produced in my gmx
I used below command to submit my mdrun job:

gmx mdrun -deffnm md -s md.tpr -mtx hessian.mtx -ntomp 4 -ntmpi 4

neither md.mtx nor hessian.mtx!?

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