Oops ... I missed where you said truncated octahedron.
sorry,
--Niel
On Wed, Oct 16, 2013 at 1:44 PM, Niel Henriksen <shireham.gmail.com> wrote:
> 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.
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>
>
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Received on Wed Oct 16 2013 - 14:00:04 PDT
