[gmx-users] GPUs performance on Gromacs calculation
mark.j.abraham at gmail.com
Thu May 12 09:26:37 CEST 2016
On Thu, May 12, 2016 at 8:26 AM Ming Tang <m21.tang at qut.edu.au> wrote:
> Dear experts,
> I did SMD on 2 M2090 GPUs and 16 CPUs on one node. The simulation ran
> around 500 steps every 15 minutes.
> However, the SMD simulation ran around 68000 steps using 96 CPUs without
> Is this because the M2090 GPU type works badly on Gromacs?
We can't possibly tell what's going on - you've reported a rate and a total
number of steps for two different runs :-) If you want some feedback then
we need to know things like GROMACS version, what you are simulating, and
for you to share some .log files on a file-sharing service. The list does
not accept attachments
> Our Uni has the following types of GPU. Could anybody help to tell me
> which one is better for my SMD simulation?
> * 4 x M2050 Nvidia Tesla GPUs
> * 8 x M2090 Nvidia Tesla GPUs (2 per node)
> * 12 x K40 Nvidia Tesla GPUs (2 per node)
> * 8 x Intel Xeon Phi 5110P Co-processors (2 per node)
> * 1 x Bitware S5-PCIe-HQ with Altera Stratix V FPGA
The Teslas are probably all fine, the Phis probably useful only for
reaction-field simulations, and the FPGA useless.
> Thank you.
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