Is it a GB simulation? Did you set ntb=0?
--Niel
On Wed, Oct 16, 2013 at 1:30 PM, Brian Radak <radak004.umn.edu> wrote:
> I'm trying to run a simulation with pmemd.cuda using a protocol that I have
> already used extensively before. On my workstation I performed a
> minimization (using pmemd.MPI), but when I moved to a GPU cluster (Blue
> Waters), I got the following error after the mdin file was parsed:
>
> | ERROR: nfft1 must be in the range of 6 to 512!
> | ERROR: nfft2 must be in the range of 6 to 512!
> | ERROR: nfft3 must be in the range of 6 to 512!
> | ERROR: a must be in the range of 0.10000E+01 to 0.10000E+04!
> | ERROR: b must be in the range of 0.10000E+01 to 0.10000E+04!
> | ERROR: c must be in the range of 0.10000E+01 to 0.10000E+04!
> | ERROR: fft_blk_y_divisor must be in the range of 2 to 1!
>
> Input errors occurred. Terminating execution.
>
> The exact same set of commands and inputs work just fine on my workstation
> using pmemd.MPI (I don't have a CUDA enabled device).
>
> My guess is that I mucked something up in the parm7 or rst7 files (I'm
> using ntxo = 2) concerning the box information. I'm using a truncated
> octahedron and I adjusted the lattice vectors (of the initial ASCII
> restart) using ChBox. It's hard to troubleshoot this while submitting to
> queue, does anyone have ideas on what to try?
>
> Thanks,
> Brian
>
> --
> ================================ Current Address =======================
> Brian Radak : BioMaPS
> Institute for Quantitative Biology
> PhD candidate - York Research Group : Rutgers, The State
> University of New Jersey
> University of Minnesota - Twin Cities : Center for Integrative
> Proteomics Room 308
> Graduate Program in Chemical Physics : 174 Frelinghuysen Road,
> Department of Chemistry : Piscataway, NJ
> 08854-8066
> radak004.umn.edu :
> radakb.biomaps.rutgers.edu
> ====================================================================
> Sorry for the multiple e-mail addresses, just use the institute appropriate
> address.
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Oct 16 2013 - 14:00:03 PDT
