On Tue, Aug 9, 2011 at 10:47 AM, Ismail, Mohd F. <farid.ou.edu> wrote:
> I have also stumbled into this error. My system is a 64,000 atom system
> made of 4000 dimethoxy ethane molecule.
>
> My system is a dual opteron with GTX 590, cuda 3.2, Nvidia driver 280.16,
> and gfortran.
>
> If I run the system with NPT ensembles, it fails. But if I run with NVT
> ensemble, it works fine. I never test it with NVE calculation. Both system
> works when run on CPU. The weird thing is the benchmark system
> Factorial....NPT runs fine. The only different I found is the benchmark
> system uses the old parameter file, whereas the my system run the new
> parameter file (the part in the mdout that says "New format PARM file being
> parsed.")
>
> I assume the old format PARM is for AmberTools <1.5, no?
>
No. Old parm format is actually < Amber 7, which is pretty severely
outdated at this point (not sure exactly when it was released -- maybe ~2004
or so?).
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Aug 09 2011 - 09:30:03 PDT
