Hi Scott,
I hope to be able to look into that shortly. But I'm not sure when "shortly" will be - I'm travelling for the next few weeks (between jobs etc.). I'll get back to you when I can actually give it a go.
Thanks for the fix!
Ben
On 12/01/2012, at 7:45 PM, Scott Le Grand wrote:
> Fix written, but it looks like your test case isn't stable on a CPU:
>
>
> wrapping first mol.: -106.78485 75.50831 130.78422
>
> NSTEP = 419 TIME(PS) = 100.655 TEMP(K) = 310.24 PRESS =
> 38.3
> Etot = -821073.3783 EKtot = 197974.6983 EPtot =
> -1019048.0766
> BOND = 7225.8198 ANGLE = 20282.5049 DIHED =
> 25288.9107
> 1-4 NB = 7993.3767 1-4 EEL = 64395.7655 VDWAALS =
> 113322.4023
> EELEC = -1257556.8565 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> EKCMT = 85727.6418 VIRIAL = 83112.9747 VOLUME =
> 3163587.3994
> Density =
> 1.0130
> Ewald error estimate: 0.7254E-05
> ------------------------------------------------------------------------------
>
> vlimit exceeded for step 419; vmax = 31.2712
>
> Coordinate resetting cannot be accomplished,
> deviation is too large
> iter_cnt, my_bond_idx, i and j are : 5 17724 35719 35720
>
>
> On the GPU with the XH4 (X 'cuz it's cool) SHAKE code, I got to step 1016
> before I terminated, it looked like:
>
> NSTEP = 1016 TIME(PS) = 101.588 TEMP(K) = 310.21 PRESS =
> -50.5
> Etot = -820346.7580 EKtot = 197959.3125 EPtot =
> -1018306.0705
> BOND = 7186.5762 ANGLE = 20059.4155 DIHED =
> 25244.7360
> 1-4 NB = 7950.3435 1-4 EEL = 64571.7679 VDWAALS =
> 112082.6139
> EELEC = -1255401.5236 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> EKCMT = 85654.1222 VIRIAL = 89107.1805 VOLUME =
> 3168254.7911
> Density =
> 1.0115
> ------------------------------------------------------------------------------
>
>
> Since in both cases step 1 looks like:
> NSTEP = 1 TIME(PS) = 100.002 TEMP(K) = 303.16 PRESS =
> 49.8
> Etot = -831389.1144 EKtot = 193459.4531 EPtot =
> -1024848.5675
> BOND = 6650.7913 ANGLE = 18819.2775 DIHED =
> 25178.4869
> 1-4 NB = 7963.5507 1-4 EEL = 64631.2441 VDWAALS =
> 113969.4007
> EELEC = -1262061.3186 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> EKCMT = 84204.6709 VIRIAL = 80808.8977 VOLUME =
> 3158971.8866
> Density =
> 1.0144
> ------------------------------------------------------------------------------
>
> It seems this system is pretty unstable in general...
>
> What happens on a CPU at your end?
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Received on Sat Jan 21 2012 - 09:30:03 PST
