Re: [gmx-users] about parallel work

2009-04-21 Thread Carsten Kutzner
Hi, On Apr 21, 2009, at 5:53 PM, sheerychen wrote: yes, both versions are compiled as mpi version. However the start mpi messages are different. For MPICH, it would show that 1D domain decomposition like 3*1*1, and only 1 file would be produced. However for MPICH2, no such information appe

Re: [gmx-users] about parallel work

2009-04-21 Thread Carsten Kutzner
On Apr 21, 2009, at 5:04 PM, sheerychen wrote: Hello, every body. I have a question about parallel running of mdrun_mpi. I doubt that sometimes the parallel running of mdrun_mpi can not utilize the domain decomposition. This is the case when I use the batch work in the computer cluster

Re: [gmx-users] about parallel work

2009-04-21 Thread sheerychen
yes, both versions are compiled as mpi version. However the start mpi messages are different. For MPICH, it would show that 1D domain decomposition like 3*1*1, and only 1 file would be produced. However for MPICH2, no such information appears and it would produce many files as (8 nodes): complex_em

Re: [gmx-users] about parallel work

2009-04-21 Thread Martin Höfling
Am 21.04.2009 um 17:04 schrieb sheerychen: ... However, in my person computer which install the MPICH (not MPICH 2), I use the commond like this ''mpirun -np 3 /usr/bin/mdrun_mpi - deffnm *** -v''. It would show the domain decomposition and the speed is quicked than 8 CPUS. What is the pro

[gmx-users] about parallel work

2009-04-21 Thread sheerychen
> Hello, every body. I have a question about parallel running of mdrun_mpi. I > doubt that sometimes the parallel running of mdrun_mpi can not utilize the > domain decomposition. > This is the case when I use the batch work in the computer cluster which > install the MPICH2. In the case, I use comm