Question on simulation energy output

From: Jason Lee (hellocunning_at_hotmail.com)
Date: Sun Mar 12 2006 - 21:33:28 CST

Dear all;

I have a problem on the energy output of my simulation. I request the
program output the energy every 10 step. While it is very strange that the
"total" energy is alternating between a very large and small value. Part of
the output is as follows. Could anyone give me some hints?

Sorry for the previous unclear mail.
Appreciate it.
Jason

PRESSURE: 5100 853.381 -248.008 1122.97 -248.008 1031.25 72.123 1122.97
72.123 -314.326
GPRESSURE: 5100 511.936 -117.509 1147.39 -291.213 978.004 323.323 860.411
379.585 -174.43
PRESSAVG: 5100 -37.2056 -170.417 743.246 -170.417 -179.879 -275.532 743.246
-275.532 -876.009
GPRESSAVG: 5100 160.65 10.2527 959.488 -222.739 -499.491 -97.0836 763.27
-185.945 -740.225
ETITLE: TS BOND ANGLE DIHED IMPRP
              ELECT VDW BOUNDARY MISC
KINETIC TOTAL TEMP TOTAL2 TOTAL3
    TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG
      GPRESSAVG

ENERGY: 5100 446.6357 899.8605 1120.1316 64.5871
         -5203.0103 -1457.8928 0.0000 0.0000
1014.6520 -3115.0362 100.3530 -3106.2853 -3104.8322
     100.7832 523.4358 438.5034 37715.6331
-364.3644 -359.6886

PRESSURE: 5110 145.313 -134.314 -95.0933 -134.314 -999.371 145.293 -95.0933
145.293 140.201
GPRESSURE: 5110 -320.465 -113.639 -167.268 79.8049 -936.608 144.158 -14.1717
289.798 158.682
PRESSAVG: 5110 163.173 -54.8789 458.574 -54.8789 400.082 514.003 458.574
514.003 438.05
GPRESSAVG: 5110 60.9423 -178.831 382.853 -150.013 426.222 257.077 376.643
480.992 445.668
ENERGY: 5110 445.8679 940.3451 1107.4292 59.2662
        -24170.6464 -1461.1444 0.0000 0.0000
1028.2858 -22050.5966 101.7014 -22041.8891 -22040.2805
     101.6218 -237.9521 -366.1306 37746.4438
333.7684 310.9440

PRESSURE: 5120 1259.3 -38.7457 -531.537 -38.7457 1428.18 -921.18 -531.537
-921.18 722.178
GPRESSURE: 5120 1000.37 -134.071 -112.307 -167.449 938.637 30.7083 -265.464
-446.973 1055.65
PRESSAVG: 5120 192.094 -190.501 -285.961 -190.501 -948.328 -3.16315 -285.961
-3.16315 634.001
GPRESSAVG: 5120 257.35 -112.171 -142.921 38.159 -909.3 231.336 -181.233
-68.6941 459.999
ENERGY: 5120 437.2251 921.2281 1108.8981 66.3564
         -5205.8107 -1453.6310 0.0000 0.0000
1021.4179 -3104.3161 101.0222 -3095.0299 -3095.6324
     101.6270 1136.5535 998.2175 37716.9063
-40.7443 -63.9839

PRESSURE: 5130 -1417.76 -203.832 -502.899 -203.832 1039.3 -647.425 -502.899
-647.425 -1368.22
GPRESSURE: 5130 -1582.21 -204.992 -438.313 -457.052 532.488 -697.846
-86.9001 -368.354 -1491.56
PRESSAVG: 5130 -512.635 -321.471 -238.766 -321.471 979.613 -635.429 -238.766
-635.429 -856.886
GPRESSAVG: 5130 -544.358 -341.729 -474.718 -500.004 1025.45 -596.673
-233.303 -562.833 -882.51
ENERGY: 5130 447.5048 917.5193 1103.9597 60.3521
        -24145.6378 -1475.0712 0.0000 0.0000
1049.6542 -22041.7189 103.8149 -22032.1109 -22033.9017
     101.3728 -582.2266 -847.0940 37830.6192
-129.9693 -133.8056

PRESSURE: 5140 962.576 299.45 -368.323 299.45 -129.364 73.6484 -368.323
73.6484 903.942
GPRESSURE: 5140 1179.9 555.464 458.803 545.556 -524.85 551.646 -19.302
336.948 157.434
PRESSAVG: 5140 -314.418 186.43 150.258 186.43 -213.907 387.788 150.258
387.788 699.068
GPRESSAVG: 5140 -304.529 382.491 198.868 237.368 -70.4486 137.715 77.8512
289.87 560.021
ENERGY: 5140 443.1290 940.6100 1109.0892 58.3397
         -5195.9066 -1482.9570 0.0000 0.0000
1025.1091 -3102.5866 101.3873 -3093.1346 -3094.4058
     102.5194 579.0513 270.8293 37818.4157
56.9143 61.6813

_________________________________________________________________
FREE pop-up blocking with the new MSN Toolbar get it now!
http://toolbar.msn.click-url.com/go/onm00200415ave/direct/01/

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:41:43 CST