Re: Error during simulation

From: Victor Kwan (vkwan8_at_uwo.ca)
Date: Thu Jun 14 2018 - 12:22:45 CDT

It is impossible to tell what is wrong without your config file. Chances
are you did not fix your CNT.

Rgds,

On 6/13/2018 7:27 AM, shyam sharma wrote:
> Dear all,
> I intended to run simulation relating to carbon nanotube. But I have
> got the following error:
> TCL: Running for 40000 steps
> ERROR: Atom 580 velocity is 6.77759e+08 -9.7161e+08 -1.49811e+09
> (limit is 12000, atom 579 of 1320 on patch 0 pe 0)
> ERROR: Atom 592 velocity is 3.29168e+06 -3.89174e+06 2.92188e+06
> (limit is 12000, atom 591 of 1320 on patch 0 pe 0)
> ERROR: Atom 595 velocity is -6.77759e+08 9.7161e+08 1.49811e+09 (limit
> is 12000, atom 594 of 1320 on patch 0 pe 0)
> ERROR: Atom 602 velocity is 1.47907e+06 -2.16789e+06 561985 (limit is
> 12000, atom 601 of 1320 on patch 0 pe 0)
> ERROR: Atom 604 velocity is -13524.2 -7989.26 10376.9 (limit is 12000,
> atom 603 of 1320 on patch 0 pe 0)
> ERROR: Atom 631 velocity is -31096.1 -9171.7 57324.6 (limit is 12000,
> atom 630 of 1320 on patch 0 pe 0)
> ERROR: Atom 632 velocity is 144377 -1.97488e+06 824411 (limit is
> 12000, atom 631 of 1320 on patch 0 pe 0)
> ERROR: Atom 677 velocity is 2.27947e+07 -756558 3.55599e+06 (limit is
> 12000, atom 676 of 1320 on patch 0 pe 0)
> ERROR: Atom 685 velocity is 81060.3 53944 58581 (limit is 12000, atom
> 684 of 1320 on patch 0 pe 0)
> ERROR: Atom 697 velocity is -4.30565e+06 9.40782e+06 -339881 (limit is
> 12000, atom 696 of 1320 on patch 0 pe 0)
> ERROR: Atom 706 velocity is -8964.52 192.673 -9250.32 (limit is 12000,
> atom 705 of 1320 on patch 0 pe 0)
> ERROR: Atom 707 velocity is 7680.3 1114.36 -52755.4 (limit is 12000,
> atom 706 of 1320 on patch 0 pe 0)
> ERROR: Atom 709 velocity is 9952.77 -1656.93 28464 (limit is 12000,
> atom 708 of 1320 on patch 0 pe 0)
> ERROR: Atom 711 velocity is 911125 11957.4 200522 (limit is 12000,
> atom 710 of 1320 on patch 0 pe 0)
> ERROR: Atom 727 velocity is -259941 -70542.5 266634 (limit is 12000,
> atom 726 of 1320 on patch 0 pe 0)
> ERROR: Atom 748 velocity is -1.44285e+06 53427.3 -223084 (limit is
> 12000, atom 747 of 1320 on patch 0 pe 0)
> ERROR: Atom 750 velocity is -10379.1 20123.9 31645.7 (limit is 12000,
> atom 749 of 1320 on patch 0 pe 0)
> ERROR: Atom 763 velocity is -91766.5 134554 -32400.6 (limit is 12000,
> atom 762 of 1320 on patch 0 pe 0)
> ERROR: Atom 805 velocity is 20847 18970.6 24902.7 (limit is 12000,
> atom 804 of 1320 on patch 0 pe 0)
> ERROR: Atom 806 velocity is 1.59794e+09 -5.40774e+08 1.93871e+09
> (limit is 12000, atom 805 of 1320 on patch 0 pe 0)
> ERROR: Atom 829 velocity is 35314.1 -43369.2 -7981.45 (limit is 12000,
> atom 828 of 1320 on patch 0 pe 0)
> ERROR: Atom 831 velocity is 1.12685e+06 -1.8302e+06 -1.41575e+06
> (limit is 12000, atom 830 of 1320 on patch 0 pe 0)
> ERROR: Atom 832 velocity is -1.00676e+08 3.40688e+07 -1.22155e+08
> (limit is 12000, atom 831 of 1320 on patch 0 pe 0)
> ERROR: Atom 834 velocity is -302678 -276520 -205036 (limit is 12000,
> atom 833 of 1320 on patch 0 pe 0)
> ERROR: Atom 850 velocity is 4.30563e+06 -9.40783e+06 339885 (limit is
> 12000, atom 849 of 1320 on patch 0 pe 0)
> ERROR: Atom 883 velocity is 106678 61965.5 79848.9 (limit is 12000,
> atom 882 of 1320 on patch 0 pe 0)
> ERROR: Atom 921 velocity is 211187 123114 -159530 (limit is 12000,
> atom 920 of 1320 on patch 0 pe 0)
> ERROR: Atom 923 velocity is -1.67866e+06 -904021 -1.22116e+06 (limit
> is 12000, atom 922 of 1320 on patch 0 pe 0)
> ERROR: Atom 958 velocity is -70998.6 119993 89618.8 (limit is 12000,
> atom 957 of 1320 on patch 0 pe 0)
> ERROR: Atom 959 velocity is -560641 613473 121920 (limit is 12000,
> atom 958 of 1320 on patch 0 pe 0)
> ERROR: Atom 967 velocity is -2.54816e+07 -6.57537e+06 3.88701e+07
> (limit is 12000, atom 966 of 1320 on patch 0 pe 0)
> ERROR: Atom 973 velocity is 2.54817e+07 6.57557e+06 -3.88701e+07
> (limit is 12000, atom 972 of 1320 on patch 0 pe 0)
> ERROR: Atom 985 velocity is 8281.36 -283.273 12538 (limit is 12000,
> atom 984 of 1320 on patch 0 pe 0)
> ERROR: Atom 988 velocity is -3.29168e+06 3.89174e+06 -2.92187e+06
> (limit is 12000, atom 987 of 1320 on patch 0 pe 0)
> ERROR: Atom 1030 velocity is 260353 74049.5 -262660 (limit is 12000,
> atom 1029 of 1320 on patch 0 pe 0)
> ERROR: Atom 1032 velocity is -6410.65 -55297.7 -63134.8 (limit is
> 12000, atom 1031 of 1320 on patch 0 pe 0)
> ERROR: Atom 1098 velocity is 9.37919e+08 1.58275e+09 1.11618e+09
> (limit is 12000, atom 1097 of 1320 on patch 0 pe 0)
> ERROR: Atom 1102 velocity is 1.61289e+09 -4.30457e+09 -1.8714e+09
> (limit is 12000, atom 1101 of 1320 on patch 0 pe 0)
> ERROR: Atom 1104 velocity is -174847 2.13717e+06 -332547 (limit is
> 12000, atom 1103 of 1320 on patch 0 pe 0)
> ERROR: Atom 1105 velocity is 4963.34 10605.2 -4969.25 (limit is 12000,
> atom 1104 of 1320 on patch 0 pe 0)
> ERROR: Atom 1169 velocity is -6767.94 108736 506545 (limit is 12000,
> atom 1168 of 1320 on patch 0 pe 0)
> ERROR: Atom 1186 velocity is 21998.6 133670 -109286 (limit is 12000,
> atom 1185 of 1320 on patch 0 pe 0)
> ERROR: Atom 1205 velocity is -1.25821e+06 -853205 -857221 (limit is
> 12000, atom 1204 of 1320 on patch 0 pe 0)
> ERROR: Atom 1213 velocity is 801736 -637710 -3.41249e+06 (limit is
> 12000, atom 1212 of 1320 on patch 0 pe 0)
> ERROR: Atom 1214 velocity is -2.56131e+10 6.83319e+10 2.97582e+10
> (limit is 12000, atom 1213 of 1320 on patch 0 pe 0)
> ERROR: Atom 1222 velocity is 285617 79188.2 789526 (limit is 12000,
> atom 1221 of 1320 on patch 0 pe 0)
> ERROR: Atom 1243 velocity is -5.90925e+07 -9.97202e+07 -7.03246e+07
> (limit is 12000, atom 1242 of 1320 on patch 0 pe 0)
> ERROR: Atom 1252 velocity is -270199 -64778.4 -790826 (limit is 12000,
> atom 1251 of 1320 on patch 0 pe 0)
> ERROR: Atom 1254 velocity is -244627 -227725 19806.6 (limit is 12000,
> atom 1253 of 1320 on patch 0 pe 0)
> ERROR: Atom 1258 velocity is -67384 879.191 -41051.2 (limit is 12000,
> atom 1257 of 1320 on patch 0 pe 0)
> ERROR: Atom 1297 velocity is -4560.4 -10515.5 4969.98 (limit is 12000,
> atom 1296 of 1320 on patch 0 pe 0)
> ERROR: Atom 1312 velocity is 230.496 -6937.75 -32492.2 (limit is
> 12000, atom 1311 of 1320 on patch 0 pe 0)
> ERROR: Atoms moving too fast; simulation has become unstable (52 atoms
> on patch 0 pe 0).
> ETITLE:      TS           BOND          ANGLE DIHED          IMPRP   
>            ELECT            VDW  BOUNDARY           MISC       
> KINETIC               TOTAL          TEMP      POTENTIAL       
>  TOTAL3        TEMPAVG           PRESSURE      GPRESSURE       
>  VOLUME  PRESSAVG      GPRESSAVG
>
> ENERGY:       0       117.2537        76.8871  0.0000         0.0000 
>         -4474.1345 7515794440.8059        0.0000         0.0000       
>  0.0000 7515790160.8121         0.0000 7515790160.8121
> 9999999999.9999         0.0000      9999999999.9999 9999999999.9999   
>  13925.6239 9999999999.9999 9999999999.9999
>
> ERROR: Exiting prematurely; see error messages above.
> ====================================================
>
> WallClock: 0.099774  CPUTime: 0.100354  Memory: 64.265625 MB
> [Partition 0][Node 0] End of program
>
> Could somebody advice me about this error?
>
> Regards
> Shyam

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