namd2 GPU error

From: Miraj Naik (Miraj.Naik_at_locuz.com)
Date: Tue Feb 13 2018 - 22:43:10 CST

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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

• application/octet-stream attachment: step4_equilibration_NVT.inp

• application/octet-stream attachment: submit_gpu.sh

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