From: shyam sharma (shyam14u27_at_gmail.com)
Date: Wed Jun 13 2018 - 06:27:46 CDT
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
This archive was generated by hypermail 2.1.6 : Tue Dec 31 2019 - 23:19:59 CST