Error is probably being accumulated. I found another event in this run, but
it doesn't concern a large jump.
.
NSTEP =214629000 TIME(PS) = 429357.999 TEMP(K) = 300.23 PRESS =
0.0
Etot = -43915.5075 EKtot = 10320.2637 EPtot =
-54235.7712
BOND = 118.7568 ANGLE = 317.6830 DIHED =
414.5547
1-4 NB = 117.3973 1-4 EEL = 940.9223 VDWAALS =
7502.6621
EELEC = -63647.7475 EHBOND = 0.0000 RESTRAINT =
0.0000
------------------------------------------------------------------------------
wrapping first mol.: 223.28419467423717 -28.706496795098609
49.721126343645942
NSTEP =214629500 TIME(PS) = 429358.998 TEMP(K) = 301.04 PRESS =
0.0
Etot = -43910.8599 EKtot = 10348.0127 EPtot =
-54258.8726
BOND = 119.5408 ANGLE = 320.1453 DIHED =
410.9057
1-4 NB = 126.3671 1-4 EEL = 930.5164 VDWAALS =
7540.1994
EELEC = -63706.5472 EHBOND = 0.0000 RESTRAINT =
0.0000
------------------------------------------------------------------------------
2012/1/3 Ross Walker <ross.rosswalker.co.uk>
>
> If the issue seems to be more major than this - I.e. the time actually
> 'jumped' several ps then let me know.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> ---------------------------------------------------------
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Adjunct Assistant Professor |
> | Dept. of Chemistry and Biochemistry |
> | University of California San Diego |
> | NVIDIA Fellow |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> ---------------------------------------------------------
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
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--
Sincerely,
Dmitry Mukha
Institute of Bioorganic Chemistry, NAS, Minsk, Belarus
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Received on Wed Jan 04 2012 - 00:30:03 PST
