[gmx-users] set computer time on REMD simulation
15901283893 at 163.com
Mon Dec 18 09:01:22 CET 2017
Sorry, it seems that I did not express my problem clearly.
I add "-maxh 0.1", it should be terminated until 10 minutes maximumly. However, the MD did not stop after over one hour.
At 2017-12-18 15:48:10, "Qinghua Liao" <scorpio.liao at gmail.com> wrote:
>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?
>> Best regards
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