Re: [gmx-users] REMD run on higher nodes.

2013-08-05 Thread Justin Lemkul
On 8/5/13 6:36 AM, suhani nagpal wrote: Sir Yeah, I meant to use twice the hardware and i have already invoked mpiexec_mpt. the pbs script works fine if i start afresh mdrun of the tprs but if i extend the simulation run by -cpi filename -noappend the run doesnt take place. AFAIK, you can'

Re: [gmx-users] REMD run on higher nodes.

2013-08-05 Thread suhani nagpal
Sir Yeah, I meant to use twice the hardware and i have already invoked mpiexec_mpt. the pbs script works fine if i start afresh mdrun of the tprs but if i extend the simulation run by -cpi filename -noappend the run doesnt take place. On Mon, Aug 5, 2013 at 3:22 PM, Mark Abraham wrote: > Not

Re: [gmx-users] REMD run on higher nodes.

2013-08-05 Thread Mark Abraham
Not sure what you're asking, but if you're providing twice as much hardware, then invoke mpiexec_mpt suitably to tell it to use all of that. Then, if you invoke mdrun_mpi the same way as you do now, it will work out it can use twice as much hardware per replica. Mark On Mon, Aug 5, 2013 at 7:55 A

[gmx-users] REMD run on higher nodes.

2013-08-04 Thread suhani nagpal
Greetings I'm running REMD of 96 replicas where the run.pbs is the following: #!/bin/tcsh #PBS -S /bin/tcsh #PBS -l walltime=00:15:00 #PBS -q workq #PBS -l select=8:ncpus=12:mpiprocs=12 #PBS -l place=scatter:excl #PBS -V # Go to the directory from which you submitted the job cd $PBS_O_WORKDIR se