From: Fangqiang Zhu (fzhu_at_ks.uiuc.edu)
Date: Fri Nov 28 2003 - 23:44:19 CST
Hi,
Typical causes for such problems can be found at:
http://www.ks.uiuc.edu/Research/namd/wiki/index.cgi?NamdTroubleshooting
under "Atoms moving too fast".
Zhu, Fangqiang
yxiong_at_mail.ccnu.edu.cn wrote:
> Dear Sir,
> I want to do a MD with NAMD. However I get the following information which may
> indicate the Atom 26 velocity is not normal.
> Could you please tell me how to solve this problem?Thank you!
>
> ----------------------------------------------------------------------------
>
> nfo: NONZERO IMPRECISION IN COULOMB TABLE: 5.29396e-23 (766) 6.61744e-23 (766)
> Info: Entering startup phase 8 with 5957 kB of memory in use.
> Info: Finished startup with 9656 kB of memory in use.
> REASSIGNING VELOCITIES AT STEP 0 TO 25 KELVIN.
> ERROR: Atom 24 velocity is -54923.7 -54714.6 -9277.06 (limit is 10000)
> ERROR: Atoms moving too fast; simulation has become unstable.
> ERROR: Atom 26 velocity is 8090.26 -71576.1 30976.9 (limit is 10000)
> ERROR: Atoms moving too fast; simulation has become unstable.
> ETITLE: TS BOND ANGLE DIHED IMPRP
> ELECT
> VDW BOUNDARY MISC KINETIC TOTAL
> TEMP
> TOTAL2 TOTAL3 TEMPAVG
>
> ENERGY: 0 42044.0895 8823.8069 1503.7709 401.9668
> -7085.6724
> 146817.9889 0.0000 0.0000 381.7396 192887.6902
> 25.1111
> 5748729.0460 5748729.0460 25.1111
>
> ERROR: Exiting prematurely.
> ==========================================
> WallClock: 4.165969 CPUTime: 4.160000 Memory: 16867 kB
> Program finished.
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