Re: namd2 GPU error

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Wed Feb 14 2018 - 12:14:28 CST

I recall a similar error message when I had a broken symlink, since otherwise the file should open just fine.
-Josh

On 02/14/2018 07:39 AM, Giacomo Fiorin wrote:
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<mailto: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=1499a=02%7C01%7CJoshua.Vermaas%40nrel.gov%7Ccf69adbce31c4da206a208d573b8ac90%7Ca0f29d7e28cd4f5484427885aee7c080%7C0%7C0%7C636542159374983107&sdata=MnmR6b7bacCrG8hJiUuxioO6dRIwjpRuY81Vtu3yA74%3D&reserved=0>

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<tel:+91%2097272%2064267> 

--
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD
http://goo.gl/Q3TBQUHwQFpnZCwM4bY%2FS3ex5fd%2BFnGmt8y0%3D&reserved=0>
https://github.com/giacomofiorin7&sdata=r2nD7Gd7Kv2utVHciBUJHjCV2EFAS%2BXaBKedFDIGjFU%3D&reserved=0>

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