Re: [gmx-users] Manually aborting a simulation

2011-05-19 Thread Mark Abraham
On 20/05/2011 3:45 AM, Justin A. Lemkul wrote: Andrew DeYoung wrote: Hi, I have started a lengthy equilibration run, and I just realized that I have one of my parameters set incorrectly in my mdp file. Is there any way that I can manually abort the run? I am using Gromacs 4.5.4 with parall

Re: [gmx-users] Manually aborting a simulation

2011-05-19 Thread Justin A. Lemkul
Andrew DeYoung wrote: Hi, I have started a lengthy equilibration run, and I just realized that I have one of my parameters set incorrectly in my mdp file. Is there any way that I can manually abort the run? I am using Gromacs 4.5.4 with parallel simulation with MPI and the command: mpiru

[gmx-users] Manually aborting a simulation

2011-05-19 Thread Andrew DeYoung
Hi, I have started a lengthy equilibration run, and I just realized that I have one of my parameters set incorrectly in my mdp file. Is there any way that I can manually abort the run? I am using Gromacs 4.5.4 with parallel simulation with MPI and the command: mpirun -machinefile cp -np 8 md