Re: [AMBER] Problem with heating the system

From: ATUL KUMAR <atul44_sit.jnu.ac.in>
Date: Wed, 24 Apr 2019 17:23:58 +0530

Thank you for reply David my system size is roughly 3 lack atoms. And I
tried to run the heating script on CPU and it was running fine. The Ram
dedicated to CPU in my machine is 32GB.

On Wed, 24 Apr 2019, 5:17 pm David A Case, <david.case.rutgers.edu> wrote:

> On Wed, Apr 24, 2019, ATUL KUMAR wrote:
>
> >Keep DNA fixed with weak restraints
> >60.0
>
> Aside: these are actually very strong restraints, not weak ones.
>
> >
> >cudaMalloc GpuBuffer::Allocate failed out of memory
>
> Run your job on the CPU version of pmemd: the CPU version generally
> gives more helpful error messages. You don't say how big your system
> is: it could really just be that you don't have enough memory. Hard to
> say without knowin more.
>
> ...dac
>
>
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Received on Wed Apr 24 2019 - 05:00:04 PDT
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