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 -
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]
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
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
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
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