From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Mon Dec 03 2007 - 22:01:04 CST
Please see the section in the namd manual on pressure control
(http://www.ks.uiuc.edu/Research/namd/2.6/ug/node32.html), and the
references quoted therein. This sort of fluctuation is normal and expected.
Peter
Ayþe Özlem Sezerman wrote:
> Hello,
> I am running a NPT simulation and usingNosé-Hoover Langevin piston .
> And my cell basiis vectors and the cocntant pressure control
> parameters in my conf file are as follows:
>
> # Periodic Boundary Conditions
> cellBasisVector1 48 0. 0.
> cellBasisVector2 0. 45 0.
> cellBasisVector3 0. 0 54
> cellOrigin 0.73 22.08 19.69
>
>
> langevinPiston yes
> langevinPistonTarget 1.01325 ;# in bar -> 1 atm
> langevinPistonPeriod 100.
> langevinPistonDecay 50.
> langevinPistonTemp $temperature
>
> I noticed that the PressAvg values fluctuates between negative and
> positive values. (some part of the log file attached below). Does
> anyone have an idea about the reason for this fluctuation and what can
> be done to avoid this fluctuation.
> Thanks for your help and time.
>
> Ozlem
>
> PRESSAVG: 1869000 76.6202 -147.16 14.9218 -147.16 -29.9845 0.339268
> 14.9218 0.339268 -32.1724
> GPRESSAVG: 1869000 76.8286 -147.345 15.6683 -147.489 -30.8324 1.65845
> 14.6006 0.611249 -31.3294
> ENERGY: 1869000 237.0592 680.6608 574.9827
> 33.8622 -44065.0036 3910.7420 0.0000
> 0.0000 3227.7406 -35399.9561 150.5978
> -35384.9567 -35384.9174 150.3136 175.8987
> 229.9346 93549.8175 4.8211 4.8889
>
> WRITING COORDINATES TO DCD FILE AT STEP 1869000
> PRESSURE: 1870000 24.1278 -180.047 -254.666 -180.047 340.346 -228.999
> -254.666 -228.999 455.44
> GPRESSURE: 1870000 117.852 -167.254 -336.024 -220.417 425.33 -95.885
> -161.575 -500.637 403.696
> PRESSAVG: 1870000 0.0523777 -164.528 25.7712 -164.528 23.5615 72.9395
> 25.7712 72.9395 -23.6654
> GPRESSAVG: 1870000 -0.649415 -165.241 25.8191 -164.475 23.7788 71.7497
> 26.8925 72.5491 -24.0225
> TIMING: 1870000 CPU: 105755, 0.0580177/step Wall: 110932,
> 0.0602249/step, 52.5295 hours remaining, 14356 kB of memory in use.
> ETITLE: TS BOND ANGLE DIHED
> IMPRP ELECT VDW BOUNDARY
> MISC KINETIC TOTAL TEMP
> TOTAL2 TOTAL3 TEMPAVG PRESSURE
> GPRESSURE VOLUME PRESSAVG GPRESSAVG
>
> ENERGY: 1870000 224.5976 703.0702 569.8226
> 39.9984 -43927.2098 3826.8333 0.0000
> 0.0000 3182.6699 -35380.2177 148.4950
> -35364.9750 -35365.3431 149.2740 273.3046
> 315.6259 93871.6244 -0.0172 -0.2977
>
> WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1870000
> WRITING COORDINATES TO DCD FILE AT STEP 1870000
> WRITING COORDINATES TO RESTART FILE AT STEP 1870000
> FINISHED WRITING RESTART COORDINATES
> WRITING VELOCITIES TO RESTART FILE AT STEP 1870000
> FINISHED WRITING RESTART VELOCITIES
> LDB: LOAD: AVG 2.93036 MAX 3.04791 MSGS: TOTAL 68 MAXC 10 MAXP 7 None
> LDB: LOAD: AVG 2.93036 MAX 2.96275 MSGS: TOTAL 68 MAXC 10 MAXP 7 Refine
> PRESSURE: 1871000 -356.819 56.2657 -18.2488 56.2657 -51.9287 76.4039
> -18.2488 76.4039 -410.579
> GPRESSURE: 1871000 -320.337 235.879 -90.7807 66.6421 -55.8698 -43.8688
> 21.2278 72.0555 -292.276
> PRESSAVG: 1871000 23.2382 -110.917 33.6388 -110.917 62.9 127.97
> 33.6388 127.97 -79.4046
> GPRESSAVG: 1871000 23.1552 -110.973 33.6234 -110.981 62.5948 127.323
> 33.0791 128.835 -79.2371
> ENERGY: 1871000 245.1829 689.8446 567.6882
> 39.7471 -43973.4139 3794.0841 0.0000
> 0.0000 3195.5856 -35441.2814 149.0976
> -35426.7493 -35426.1834 149.7437 -273.1088
> -222.8274 93920.1096 2.2445 2.1710
>
> WRITING COORDINATES TO DCD FILE AT STEP 1871000
> PRESSURE: 1872000 -35.5752 88.9889 -248.358 88.9889 -390.483 -43.7913
> -248.358 -43.7913 -887.631
> GPRESSURE: 1872000 -114.087 242.529 -64.2556 3.28006 -284.256 -3.41227
> -461.101 -143.032 -819.19
> PRESSAVG: 1872000 107.696 -98.0116 -4.33097 -98.0116 17.6097 152.704
> -4.33097 152.704 -135.257
> GPRESSAVG: 1872000 107.121 -98.7384 -5.1255 -98.4621 17.9441 153.464
> -4.80868 152.541 -135.436
> ENERGY: 1872000 259.6824 679.6077 570.3944
> 37.6594 -43871.6678 3741.5292 0.0000
> 0.0000 3182.6119 -35400.1828 148.4923
> -35385.1936 -35385.9991 148.2498 -437.8963
> -405.8441 93970.5940 -3.3172 -3.4570
>
> WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1872000
> WRITING COORDINATES TO DCD FILE AT STEP 1872000
> WRITING COORDINATES TO RESTART FILE AT STEP 1872000
> FINISHED WRITING RESTART COORDINATES
> WRITING VELOCITIES TO RESTART FILE AT STEP 1872000
> FINISHED WRITING RESTART VELOCITIES
> LDB: LOAD: AVG 2.90726 MAX 2.98749 MSGS: TOTAL 68 MAXC 10 MAXP 7 None
> LDB: LOAD: AVG 2.90726 MAX 2.96384 MSGS: TOTAL 68 MAXC 10 MAXP 7 Refine
> PRESSURE: 1873000 -115.798 228.072 -132.67 228.072 -317.847 292.634
> -132.67 292.634 -526.056
> GPRESSURE: 1873000 -75.0895 94.1186 -357.685 343.155 -295.633 163.889
> -164.667 303.633 -472.875
> PRESSAVG: 1873000 115.042 -42.2528 22.1889 -42.2528 -24.4305 103.476
> 22.1889 103.476 -93.3364
> GPRESSAVG: 1873000 115.393 -42.6059 23.2023 -42.5014 -24.5236 103.049
> 22.711 103.258 -92.7272
> ENERGY: 1873000 247.4253 734.2501 571.1967
> 37.5962 -44031.8434 3869.6102 0.0000
> 0.0000 3198.1565 -35373.6085 149.2175
> -35358.3466 -35358.8855 149.0654 -319.9004
> -281.1992 93889.6854 -0.9082 -0.6194
>
> WRITING COORDINATES TO DCD FILE AT STEP 1873000
> PRESSURE: 1874000 589.872 67.8347 -100.388 67.8347 -326.999 288.935
> -100.388 288.935 545.676
> GPRESSURE: 1874000 642.538 245.606 -100.74 -206.509 -336.972 362.672
> -6.84558 163.555 578.973
> PRESSAVG: 1874000 88.7058 -83.6877 34.1933 -83.6877 -13.6402 161.649
> 34.1933 161.649 -65.689
> GPRESSAVG: 1874000 88.9783 -83.1729 33.2569 -83.7144 -14.4994 161.462
> 34.9375 162.221 -66.1575
> ENERGY: 1874000 247.2340 702.4011 572.1791
> 37.2265 -44013.5198 3885.9745 0.0000
> 0.0000 3230.3424 -35338.1622 150.7192
> -35324.3805 -35319.3707 150.1177 269.5162
> 294.8459 93435.3967 3.1255 2.7738
>
> WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1874000
> WRITING COORDINATES TO DCD FILE AT STEP 1874000
> WRITING COORDINATES TO RESTART FILE AT STEP 1874000
> FINISHED WRITING RESTART COORDINATES
> WRITING VELOCITIES TO RESTART FILE AT STEP 1874000
> FINISHED WRITING RESTART VELOCITIES
> LDB: LOAD: AVG 2.91903 MAX 2.98824 MSGS: TOTAL 68 MAXC 10 MAXP 7 None
> LDB: LOAD: AVG 2.91903 MAX 2.95246 MSGS: TOTAL 68 MAXC 10 MAXP 7 Refine
> PRESSURE: 1875000 59.2825 -384.645 -34.2689 -384.645 402.37 -90.4227
> -34.2689 -90.4227 296.226
> GPRESSURE: 1875000 156.326 -372.94 -56.021 -229.559 428.093 90.1725
> -238.067 -119.988 323.865
> PRESSAVG: 1875000 90.9692 -131.803 39.1927 -131.803 -24.0199 122.579
> 39.1927 122.579 -62.7053
> GPRESSAVG: 1875000 91.3153 -132.35 40.1994 -131.112 -24.236 122.214
> 38.7907 123.454 -62.8395
> ENERGY: 1875000 256.6046 691.0622 570.1243
> 41.7908 -43954.0969 3851.3329 0.0000
> 0.0000 3248.5396 -35294.6425 151.5683
> -35278.7583 -35281.6626 150.6083 252.6263
> 302.7616 93667.2910 1.4147 1.4133
>
> WRITING COORDINATES TO DCD FILE AT STEP 1875000
> PRESSURE: 1876000 -256.859 -374.873 -200.348 -374.873 -295.671 59.7297
> -200.348 59.7297 -333.202
> GPRESSURE: 1876000 -245.102 -338.381 -249.374 -358.715 -137.451
> -4.46398 -198.739 86.6318 -385.558
> PRESSAVG: 1876000 91.9184 -125.408 12.2613 -125.408 -45.2127 88.1209
> 12.2613 88.1209 -35.5883
> GPRESSAVG: 1876000 92.4558 -125.692 12.3646 -125.042 -44.5282 88.4378
> 12.7319 87.6461 -35.5486
> ENERGY: 1876000 251.9766 695.5303 573.4368
> 41.2895 -43901.0891 3779.4227 0.0000
> 0.0000 3160.2474 -35399.1858 147.4488
> -35383.5128 -35386.8440 150.1670 -295.2438
> -256.0369 93765.3551 3.7058 4.1263
>
> WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1876000
> WRITING COORDINATES TO DCD FILE AT STEP 1876000
> WRITING COORDINATES TO RESTART FILE AT STEP 1876000
> FINISHED WRITING RESTART COORDINATES
> WRITING VELOCITIES TO RESTART FILE AT STEP 1876000
> FINISHED WRITING RESTART VELOCITIES
> LDB: LOAD: AVG 2.93932 MAX 3.03681 MSGS: TOTAL 68 MAXC 10 MAXP 7 None
> LDB: LOAD: AVG 2.93932 MAX 2.99366 MSGS: TOTAL 68 MAXC 10 MAXP 7 Refine
> PRESSURE: 1877000 -382.57 82.0397 -39.8976 82.0397 -451.774 449.865
> -39.8976 449.865 -261.333
> GPRESSURE: 1877000 -304.44 -200.62 -126.483 229.732 -400.773 563.5
> 69.6013 327.958 -264.794
> PRESSAVG: 1877000 93.5066 -104.905 28.9176 -104.905 -33.5867 131.901
> 28.9176 131.901 -60.7919
> GPRESSAVG: 1877000 93.2652 -105.394 29.0114 -104.142 -33.568 132.616
> 28.734 132.322 -61.2283
> ENERGY: 1877000 252.9688 701.9856 577.3066
> 44.0068 -43908.5370 3777.7357 0.0000
> 0.0000 3250.6901 -35303.8435 151.6686
> -35289.1491 -35287.9189 150.8919 -365.2258
> -323.3355 93888.3377 -0.2907 -0.5104
>
> WRITING COORDINATES TO DCD FILE AT STEP 1877000
> PRESSURE: 1878000 475.415 -177.213 -197.931 -177.213 -154.388 362.546
> -197.931 362.546 -27.0002
> GPRESSURE: 1878000 531.023 -307.66 -231.231 -28.5876 -178.873 306.204
> -388.57 365.335 66.431
> PRESSAVG: 1878000 76.142 -95.4706 21.6164 -95.4706 0.6368 197.878
> 21.6164 197.878 -82.9898
> GPRESSAVG: 1878000 76.4051 -95.2059 21.7644 -96.5016 0.9217 197.409
> 20.2742 198.962 -83.7261
> ENERGY: 1878000 241.5848 700.1645 569.1977
> 35.0316 -43882.7802 3799.4693 0.0000
> 0.0000 3290.9259 -35246.4063 153.5459
> -35232.2567 -35228.2063 151.0456 98.0088
> 139.5270 93683.5863 -2.0703 -2.1331
>
> WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1878000
> WRITING COORDINATES TO DCD FILE AT STEP 1878000
> WRITING COORDINATES TO RESTART FILE AT STEP 1878000
> FINISHED WRITING RESTART COORDINATES
> WRITING VELOCITIES TO RESTART FILE AT STEP 1878000
> FINISHED WRITING RESTART VELOCITIES
> LDB: LOAD: AVG 2.92494 MAX 3.02005 MSGS: TOTAL 68 MAXC 10 MAXP 7 None
> LDB: LOAD: AVG 2.92494 MAX 2.96047 MSGS: TOTAL 68 MAXC 10 MAXP 7 Refine
> PRESSURE: 1879000 -17.4663 -315.883 260.531 -315.883 302.46 349.321
> 260.531 349.321 217.371
> GPRESSURE: 1879000 91.5974 -310.883 230.861 -339.465 233.295 310.738
> 328.052 257.805 285.499
> PRESSAVG: 1879000 129.508 -98.1876 57.3344 -98.1876 -51.4367 207.153
> 57.3344 207.153 -79.1764
> GPRESSAVG: 1879000 129.403 -97.3586 57.0845 -97.895 -51.6486 207.787
> 58.3714 206.681 -79.0875
> ENERGY: 1879000 244.7713 683.1487 573.5299
> 39.7835 -44080.2486 3910.2172 0.0000
> 0.0000 3232.0175 -35396.7803 150.7974
> -35381.8448 -35382.3297 151.2411 167.4547
> 203.4637 93698.2574 -0.3685 -0.4443
>
> WRITING COORDINATES TO DCD FILE AT STEP 1879000
> PRESSURE: 1880000 441.291 -394.1 -25.0597 -394.1 -121.68 561.315
> -25.0597 561.315 -394.148
> GPRESSURE: 1880000 477.726 -495.063 -15.7252 -425.902 -147.696 408.758
> 74.298 535.702 -277.419
> PRESSAVG: 1880000 40.8499 -46.7435 65.9712 -46.7435 -3.93305 120.384
> 65.9712 120.384 -28.039
> GPRESSAVG: 1880000 41.125 -46.2217 65.0595 -47.6776 -4.43098 119.486
> 65.9497 120.725 -27.7272
> TIMING: 1880000 CPU: 106322, 0.0566934/step Wall: 111525,
> 0.0593736/step, 51.6221 hours remaining, 14356 kB of memory in use.
> ETITLE: TS BOND ANGLE DIHED
> IMPRP ELECT VDW BOUNDARY
> MISC KINETIC TOTAL TEMP
> TOTAL2 TOTAL3 TEMPAVG PRESSURE
> GPRESSURE VOLUME PRESSAVG GPRESSAVG
>
> ENERGY: 1880000 256.5704 687.5371 562.0515
> 36.3225 -44053.7921 3910.3020 0.0000
> 0.0000 3160.6764 -35440.3321 147.4688
> -35425.3307 -35426.1938 149.2872 -24.8457
> 17.5368 93784.3183 2.9593 2.9889
>
> WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1880000
> WRITING COORDINATES TO DCD FILE AT STEP 1880000
> WRITING COORDINATES TO RESTART FILE AT STEP 1880000
> FINISHED WRITING RESTART COORDINATES
> WRITING VELOCITIES TO RESTART FILE AT STEP 1880000
> FINISHED WRITING RESTART VELOCITIES
> LDB: LOAD: AVG 2.9124 MAX 2.97936 MSGS: TOTAL 68 MAXC 10 MAXP 7 None
> LDB: LOAD: AVG 2.9124 MAX 2.96914 MSGS: TOTAL 68 MAXC 10 MAXP 7 Refine
> PRESSURE: 1881000 -361.821 17.573 -280.797 17.573 -190.096 602.316
> -280.797 602.316 -609.895
> GPRESSURE: 1881000 -312.613 -4.90826 -352.659 60.0544 -274.289 516.073
> -231.383 564.026 -450.172
> PRESSAVG: 1881000 4.33381 -67.8467 37.889 -67.8467 14.4642 114.735
> 37.889 114.735 -20.3653
> GPRESSAVG: 1881000 4.4706 -67.8633 38.3136 -66.8679 14.0917 115.902
> 38.3173 114.489 -20.1305
> ENERGY: 1881000 254.2454 704.0720 578.7957
> 41.0223 -43881.4646 3753.1715 0.0000
> 0.0000 3201.7421 -35348.4155 149.3848
> -35332.5572 -35336.0905 149.9902 -387.2710
> -345.6917 93862.4071 -0.5224 -0.5227
>
> WRITING COORDINATES TO DCD FILE AT STEP 1881000
> PRESSURE: 1882000 505.855 -42.5617 -162.632 -42.5617 364.419 -129.945
> -162.632 -129.945 504.27
> GPRESSURE: 1882000 619.176 -56.9102 -295.023 -157.674 437.599 -77.5162
> -94.5557 -140.808 448.298
> PRESSAVG: 1882000 23.563 -71.8855 -3.89006 -71.8855 55.7455 166.708
> -3.89006 166.708 -82.8279
> GPRESSAVG: 1882000 23.8957 -72.2945 -3.86525 -71.2253 55.8913 166.898
> -5.64875 166.884 -83.8563
> ENERGY: 1882000 247.0403 693.6860 590.1168
> 40.8012 -44009.8563 3889.4225 0.0000
> 0.0000 3185.1106 -35363.6789 148.6088
> -35349.3200 -35346.3866 150.2951 458.1816
> 501.6910 93531.8010 -1.1732 -1.3564
>
> WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1882000
> WRITING COORDINATES TO DCD FILE AT STEP 1882000
> WRITING COORDINATES TO RESTART FILE AT STEP 1882000
> FINISHED WRITING RESTART COORDINATES
> WRITING VELOCITIES TO RESTART FILE AT STEP 1882000
> FINISHED WRITING RESTART VELOCITIES
> LDB: LOAD: AVG 2.90843 MAX 2.98858 MSGS: TOTAL 68 MAXC 10 MAXP 7 None
> LDB: LOAD: AVG 2.90843 MAX 2.96562 MSGS: TOTAL 68 MAXC 10 MAXP 7 Refine
> PRESSURE: 1883000 -526.315 -147.044 -121.627 -147.044 -387.927 75.1342
> -121.627 75.1342 -33.0853
> GPRESSURE: 1883000 -454.354 -16.4841 -111.456 -266.652 -185.608
> 85.7724 176.613 82.677 -154.539
> PRESSAVG: 1883000 9.03657 -93.6366 47.437 -93.6366 13.7125 101.502
> 47.437 101.502 -32.7824
> GPRESSAVG: 1883000 9.86898 -93.1486 46.9167 -94.5418 13.5191 101.644
> 48.4481 101.087 -33.5682
> ENERGY: 1883000 260.0950 708.0191 575.0313
> 37.1201 -43959.0145 3839.5512 0.0000
> 0.0000 3177.6914 -35361.5064 148.2627
> -35346.7841 -35345.5810 150.0107 -315.7756
> -264.8336 93939.5493 -3.3445 -3.3934
>
> WRITING COORDINATES TO DCD FILE AT STEP 1883000
> PRESSURE: 1884000 -10.613 -171.89 -56.8383 -171.89 -428.672 115.776
> -56.8383 115.776 355.073
> GPRESSURE: 1884000 39.0488 -249.625 -150.661 -155.622 -228.37 256.119
> 83.5652 88.0896 200.165
> PRESSAVG: 1884000 -17.7639 -42.1044 -24.279 -42.1044 -51.4429 110.462
> -24.279 110.462 63.1962
> GPRESSAVG: 1884000 -17.248 -42.1704 -24.1299 -40.1499 -52.2729 110.49
> -25.8417 110.989 62.8091
> ENERGY: 1884000 261.0082 721.4908 575.1194
> 39.4688 -44129.6063 3878.8251 0.0000
> 0.0000 3212.3090 -35441.3850 149.8778
> -35426.3413 -35426.3340 149.0417 -28.0706
> 3.6145 93444.9630 -2.0035 -2.2373
>
> WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1884000
> WRITING COORDINATES TO DCD FILE AT STEP 1884000
> WRITING COORDINATES TO RESTART FILE AT STEP 1884000
> FINISHED WRITING RESTART COORDINATES
> WRITING VELOCITIES TO RESTART FILE AT STEP 1884000
> FINISHED WRITING RESTART VELOCITIES
> LDB: LOAD: AVG 2.91953 MAX 2.96668 MSGS: TOTAL 68 MAXC 10 MAXP 7 None
> LDB: LOAD: AVG 2.91953 MAX 2.96668 MSGS: TOTAL 68 MAXC 10 MAXP 7 Refine
> PRESSURE: 1885000 65.2877 -192.153 173.237 -192.153 399.301 -24.0075
> 173.237 -24.0075 147.5
> GPRESSURE: 1885000 296.948 34.2461 61.8756 -280.555 318.706 -122.839
> 184.964 -143.817 144.466
> PRESSAVG: 1885000 -6.8233 -55.243 98.3687 -55.243 18.5923 188.193
> 98.3687 188.193 -26.8433
> GPRESSAVG: 1885000 -6.90405 -54.9845 98.3126 -55.3935 19.6425 188.069
> 99.5897 187.597 -26.5634
> ENERGY: 1885000 245.7468 737.9904 558.3091
> 37.8094 -44037.5022 3884.6273 0.0000
> 0.0000 3214.1808 -35358.8384 149.9652
> -35343.1009 -35344.9946 148.8801 204.0296
> 253.3733 93503.9003 -5.0248 -4.6083
>
> WRITING COORDINATES TO DCD FILE AT STEP 1885000
> PRESSURE: 1886000 595.748 -58.6408 12.7695 -58.6408 390.343 78.5423
> 12.7695 78.5423 98.0188
> GPRESSURE: 1886000 640.542 -29.6613 -260.623 -127.353 401.412 214.355
> 103.157 34.6343 137.722
> PRESSAVG: 1886000 29.0458 -105.945 70.5066 -105.945 -49.4292 187.036
> 70.5066 187.036 18.0426
> GPRESSAVG: 1886000 28.5196 -106.491 69.6923 -105.893 -49.5042 187.871
> 71.4241 187.741 18.5388
> ENERGY: 1886000 248.4407 687.3692 566.1943
> 33.5223 -44039.8440 3901.8130 0.0000
> 0.0000 3233.6472 -35368.8573 150.8734
> -35353.9607 -35353.1885 150.1280 361.3700
> 393.2254 93568.4640 -0.7803 -0.8153
>
> WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1886000
> WRITING COORDINATES TO DCD FILE AT STEP 1886000
> WRITING COORDINATES TO RESTART FILE AT STEP 1886000
> FINISHED WRITING RESTART COORDINATES
> WRITING VELOCITIES TO RESTART FILE AT STEP 1886000
> FINISHED WRITING RESTART VELOCITIES
> LDB: LOAD: AVG 2.94945 MAX 3.01572 MSGS: TOTAL 68 MAXC 10 MAXP 7 None
> LDB: LOAD: AVG 2.94945 MAX 3.00166 MSGS: TOTAL 68 MAXC 10 MAXP 7 Refine
> PRESSURE: 1887000 427.632 13.0294 -46.185 13.0294 -448.228 52.7726
> -46.185 52.7726 -189.538
> GPRESSURE: 1887000 407.611 -46.0126 -163.558 0.298585 -446.621 69.9901
> -117.907 35.158 -39.2177
> PRESSAVG: 1887000 25.7011 -81.2418 19.6352 -81.2418 -20.5871 193.792
> 19.6352 193.792 -2.34433
> GPRESSAVG: 1887000 25.2535 -81.8041 19.9438 -81.0239 -20.1784 193.744
> 18.7887 193.183 -2.40594
> ENERGY: 1887000 259.3559 717.7991 569.7005
> 40.1478 -43968.2131 3816.0398 0.0000
> 0.0000 3188.2910 -35376.8790 148.7572
> -35359.7973 -35366.3342 149.6740 -70.0447
> -26.0760 93734.4649 0.9232 0.8897
>
> WRITING COORDINATES TO DCD FILE AT STEP 1887000
>
>
>
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:45:39 CST