RE: [gmx-users] mpi run in Gromacs 4.5.3

2010-12-13 Thread Te, Jerez A., Ph.D.
users Subject: Re: [gmx-users] mpi run in Gromacs 4.5.3 Te, Jerez A., Ph.D. wrote: > Hi Mark, > > Thank you for your reply. Just to confirm, mdrun_mpi is still being used in > Gromacs 4.5.3? The gromacs manual (Appendix A.5- Running Gromacs in parallel) > suggested using "mdrun -

Re: [gmx-users] mpi run in Gromacs 4.5.3

2010-12-13 Thread Mark Abraham
one, --enable-mpi. Obviously you need a correctly-configured MPI compiler and environment for it to work Mark Thanks, JT -Original Message- From: gmx-users-boun...@gromacs.org on behalf of Mark Abraham Sent: Mon 12/13/2010 4:38 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users]

Re: [gmx-users] mpi run in Gromacs 4.5.3

2010-12-13 Thread Justin A. Lemkul
ing support, the -nt option will be printed if you issue mdrun -h. -Justin Thanks, JT -Original Message- From: gmx-users-boun...@gromacs.org on behalf of Mark Abraham Sent: Mon 12/13/2010 4:38 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] mpi run in Gromacs 4.5.3 O

RE: [gmx-users] mpi run in Gromacs 4.5.3

2010-12-13 Thread Te, Jerez A., Ph.D.
ROMACS users Subject: Re: [gmx-users] mpi run in Gromacs 4.5.3 On 14/12/2010 7:48 AM, Te, Jerez A., Ph.D. wrote: > > Hi, > I have been trying to run Gromacs 4.5.3 parallel simulations using > openmpi 1.4.2. From my understanding, mdrun_mpi is not used in this > version of Gromacs. &g

Re: [gmx-users] mpi run in Gromacs 4.5.3

2010-12-13 Thread Mark Abraham
On 14/12/2010 7:48 AM, Te, Jerez A., Ph.D. wrote: Hi, I have been trying to run Gromacs 4.5.3 parallel simulations using openmpi 1.4.2. From my understanding, mdrun_mpi is not used in this version of Gromacs. I don't understand what (you think) you mean. You can use thread-based paralleli