Re: [gmx-users] using MPI

On 15/03/2012 2:50 PM, cuong nguyen wrote: Dear Gromacs users, I prepare to run my simulations on the supercomputer on single node with 64 CPUs. Although I have seen on Gromacs Mannual suggesting to use MPI to parellel, I still haven't understood how to use this application and which commands

Re: [gmx-users] using MPI

If you are to run on a single node, then there's no need for mpi nowadays. mdrun uses all cores it can find anyway. If you need to split your calculation over many machines, however, you will need mpi. Best, Erik 15 mar 2012 kl. 04.50 skrev cuong nguyen: > Dear Gromacs users, > > I prepare

Re: [gmx-users] using MPI

Thanks Erik, In case I run my simulations on 4 nodes, please let me know what do I have to add to the command to start "MPI"? I have used the commands: *grompp -f NVT_50ns.mdp -o NVT_50ns.tpr -c NVT_20ns.g96 -p topol.top mdrun -s NVT_50ns -o NVT_50ns -c NVT_50ns -x NVT_50ns -e NVT_50ns -g NVT_50ns

Re: [gmx-users] using MPI

On 29/03/2012 12:25 PM, cuong nguyen wrote: Thanks Erik, In case I run my simulations on 4 nodes, please let me know what do I have to add to the command to start "MPI"? I have used the commands: /grompp -f NVT_50ns.mdp -o NVT_50ns.tpr -c NVT_20ns.g96 -p topol.top mdrun -s NVT_50ns -o NVT_50ns

[gmx-users] Using MPI gromacs with CONDOR

Hi, all, I was wondering if there was anyone out there that has successfully used Gromacs, MPI, and CONDOR. One thing that would be particularly useful would be submit scripts. I have installed MPI on my own account, but I haven't figured out how to use MPI with condor. I would appreci

Re: [gmx-users] Using MPI gromacs with CONDOR

Hi Arthur, In our group we do use Gromacs, MPI and Condor. I will leave you some tips of how to use it but if you still have some doubts you can contact me off the list. Sara Campos Submission script: Universe = parallel Executable = exec.sh # 2 processors will be used