Re: [gmx-users] Restarting a REMD simulation (error)

2013-04-08 Thread Mark Abraham
It helped that I *really* knew one must differ ;-) Mark On Apr 8, 2013 2:24 PM, "João Henriques" wrote: > Thank you very much. I didn't notice it until now considering all those > numbers look so similar. Great eye for detail! > > João > > > On Mon, Apr 8, 2013 at 3:17 PM, Mark Abraham >wrote:

Re: [gmx-users] Restarting a REMD simulation (error)

2013-04-08 Thread João Henriques
Thank you very much. I didn't notice it until now considering all those numbers look so similar. Great eye for detail! João On Mon, Apr 8, 2013 at 3:17 PM, Mark Abraham wrote: > On Apr 8, 2013 8:53 AM, "João Henriques" > wrote: > > > > Dear all, > > > > Due to cluster wall-time limitations, I

Re: [gmx-users] Restarting a REMD simulation (error)

2013-04-08 Thread Mark Abraham
On Apr 8, 2013 8:53 AM, "João Henriques" wrote: > > Dear all, > > Due to cluster wall-time limitations, I was forced to restart two REMD > simulations. It ran absolutely fine until hitting the wall-time. To restart > I used the following command: > > mpirun -np 64 -output-filename MPIoutput $GromD

[gmx-users] Restarting a REMD simulation (error)

2013-04-08 Thread João Henriques
Dear all, Due to cluster wall-time limitations, I was forced to restart two REMD simulations. It ran absolutely fine until hitting the wall-time. To restart I used the following command: mpirun -np 64 -output-filename MPIoutput $GromDir/mdrun_mpi -s H5_.tpr -multi 64 -replex 1000 -deffnm H5_ -cpi