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.
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Received on Wed Oct 16 2013 - 14:00:02 PDT
