Re: namd2 GPU error

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Wed Feb 14 2018 - 08:32:21 CST

Please *read* the error message.

FATAL ERROR: Unable to open text file step4_equilibration.restart.xsc: File
exists

On Tue, Feb 13, 2018 at 11:43 PM, Miraj Naik <Miraj.Naik_at_locuz.com> wrote:

> Hello NAMD team,
>
>
>
> I am trying to execute input file using NAMD 2.12 prebuild executable
> using following link.
>
> http://www.ks.uiuc.edu/Development/Download/download.
> cgi?UserID=&AccessCode=&ArchiveID=1499
>
>
>
>
>
> Input file is woking fine with CPU version but with GPU it is sowing
> error, I also try to build from source and tested with after also getting
> same error.
>
>
>
> command used to execute namd job.
>
> #mpirun -np 2 namd2 step4_equilibration_NVT.inp >
> step4_equilibration_NVT.out
>
>
>
> namd GPU version has showing following error.
>
>
>
> ------------- Processor 0 Exiting: Called CmiAbort ------------
>
> Reason: FATAL ERROR: Unable to open text file step4_equilibration.restart.xsc:
> File exists
>
>
>
> Charm++ fatal error:
>
> FATAL ERROR: Unable to open text file step4_equilibration.restart.xsc:
> File exists
>
>
>
>
>
> I have attested job submission script and input file for your reference.
>
>
>
>
>
> Thanks and Regards,
>
> Miraj Naik
>
> +91 9727264267 <+91%2097272%2064267>
>
>
>

-- 
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD
http://goo.gl/Q3TBQU
https://github.com/giacomofiorin

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