[gmx-users] Multiple ppa files from a single parallel mdrun_mpi job

After taking a closer look at the code, I suspect that the problem can be resolved as follows. The call to: read_pullparams(pull, opt2fn("-pi",nfile,fnm), opt2fn("-po",nfile,fnm)); in pullinit.c should probably be protected by: if (MASTER(cr)) I have not tested this as it doesn't really matter

[gmx-users] Multiple ppa files from a single parallel mdrun_mpi job

Hello, I am running gromacs in parallel on a new system. I am also using the pull code. Everything appears to be going fine, except that I get backup copies of the .ppa files during a single call to mdrun_mpi. My best guess is that this is some type of mpi problem, but any pointers would