> Thanks for taking the time to answer, I really appreciate this! > I tried: > grompp -f md.mdp -c b.gro -p topol.top -v -np 2 > followed by: > mpirun -np 2 mdrun_mpi -s -v > > with the same result as previously. Was this what you meant?
Yes, that's what I meant. > If so, are there any other flags that I could try to set? No, that's correct procedure. > For some reason it seems that mpirun does not send the information > (that 2 processors are to be used) to mdrun_mpi, or that mdrun_mpi does > not receive the information from mpirun. What could be the reason for > that? grompp is evidently working correctly, as can be seen from the error message, so the problem looks to be with the way the MPI environment is being configured. Check how you're doing this, and that the invocation of lamboot (or whatever) is appropriate. Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
