Re: Running a test simulation using GPU only (without any CPU core)

From: Sourav Ray (souravray90_at_gmail.com)
Date: Thu Apr 28 2016 - 10:04:29 CDT

Hello Brian

Is there any alternative to CUDA version that might support a GPU only
simulation? I checked the mailing list and couldn't find a relevant answer
to this.

Thanks and regards
Sourav

On Thu, Apr 28, 2016 at 8:30 PM, Brian Radak <bradak_at_anl.gov> wrote:

> No. That's not how the NAMD-CUDA implementation is designed. Many
> operations in normal MD are only ever performed on the CPUs.
>
> Brian
>
>
> On 04/28/2016 09:40 AM, Sourav Ray wrote:
>
> Hello
>
> Is there any way I can use the NAMD-CUDA version to run simulations
> without using any of the CPU cores and restricting the simulation to only
> GPU unit? I tried the following command:
>
> NAMD_2.11_Linux-x86_64-multicore-CUDA/namd2 +p0 +devices 0 test.conf >
> test.log
>
> It doesn't work and putting +p0 shows the following error:
>
> pthread_create: Resource temporarily unavailable
> Segmentation fault (core dumped)
>
> Please let me know if there is a workaround.
>
> Thanks and regards
> Sourav
>
>
> --
> Brian Radak
> Postdoctoral Appointee
> Leadership Computing Facility
> Argonne National Laboratory
>
> 9700 South Cass Avenue, Bldg. 240
> Argonne, IL 60439-4854
> (630) 252-8643
> brian.radak_at_anl.gov
>

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