From: Marcos Sotomayor (sotomayo_at_ks.uiuc.edu)
Date: Sat Mar 25 2006 - 16:43:22 CST
Hi Jason,
Your are probably using a multiple time step algorithm, which will
produce that behavior. Have a look at
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/3407.html
Marcos
On Mon, 13 Mar 2006, Jason Lee wrote:
> 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
>
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