[gmx-users] set computer time on REMD simulation

Qinghua Liao scorpio.liao at gmail.com
Mon Dec 18 08:53:04 CET 2017


If I understand correctly, it terminates at 0.99*t, t is the time you 
set in hour.
In you case, you simulation should be terminated at 0.1*0.99 = 0.099 h, 
which is 5.94 minutes.

PS: 0.1 h is not 10 minutes, but 6 minutes.

All the best,

On 12/18/2017 08:05 AM, YanhuaOuyang wrote:
> Dear gromacs user,
>          The computing workstation I used has a limited time: 6 hours, namely the  REMD will be terminated after 6 hours. So I add option "-maxh 0.1" in the MD commands to test. The md commands are  as below:
>   mdrun_mpi  -s remd_.tpr -multi 20 -replex 1000  -x remd_.xtc -cpo remd_.cpt -e remd_.edr -g remd_.log -c remd_.gro -maxh 0.1
> However the REMD did not terminate after the test time, 10 minutes.
> Why the option "-maxh 0.1" did not work?
> How to solve the limited time problem?
> Ouyang,
> Best regards

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