From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Sep 10 2013 - 11:34:58 CDT
Solved by doubling the total tasks FP
On Tue, Sep 10, 2013 at 12:24 PM, Francesco Pietra <chiendarret_at_gmail.com>wrote:
> Hello:
> With debug (64 nodes, 1024 processors) T-remd (parallel tempering), on
> increasing the number of replicas, from 16 to 32, and the corresponding
> temperature range from 314-320 to 314-338 (expecting a good exchange for T
> gaps of 0.8K as it occurred at 314-320) I am noticing stray PME grid
> charges.
>
> In a first attempt this occurred at step 1590 (out of expected ca 2000),
> on a second attempt at step 190 with, of course, all 32 replicas.
>
> Never had a problem with same input data during extensive NPT MD, or 16
> replicas, same ts=2fs.
>
> I should say that PMEGridSizeZ differs much from what is advised on the
> manual. See below please what was used for both successful MD, 16 replicas,
> and 32 replicas:
>
> cellBasisVector1 60.88 0. 0.
> cellBasisVector2 0. 92.45 0.
> cellBasisVector3 0. 0. 102.99
>
> cellOrigin -12.409886360168457 36.25075912475586 -53.04564666748047
> PMEGridSpacing 1.0
> PMEGridSizeX 65
> PMEGridSizeY 96
> PMEGridSizeZ 105
>
> The system is a 34aa in TIP3 water, total number of atoms 55,118.
>
> Thanks for advice.
>
> francesco pietra
>
>
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