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NSP4.D00000001
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# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 74127.86719 0.0000 0.0000 1 3.51848e+06
10 503.07870 0.0280 0.3510 21 4110.18
20 101.14185 0.0646 0.2796 42 198.358
30 49.55967 0.0431 0.1982 62 51.6847
40 34.64554 0.0150 0.0823 83 15.8986
50 28.90678 0.0094 0.0773 103 11.676
60 22.94333 0.0259 0.2083 123 12.8721
70 18.89053 0.0251 0.1388 143 5.11447
80 16.16489 0.0189 0.1347 163 4.90903
90 14.45831 0.0196 0.1157 183 2.85107
99 13.15960 0.0213 0.1477 201 5.78675
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 168.41980 0.0000 0.0000 1 480.009
10 148.49651 0.0119 0.2511 21 312.015
20 133.39575 0.0073 0.0994 41 139.347
30 125.45684 0.0096 0.0887 61 187.634
40 119.87588 0.0034 0.0403 82 53.8667
50 115.55650 0.0064 0.0735 102 71.1595
60 111.02002 0.0092 0.0882 122 95.1087
70 107.39548 0.0088 0.0629 142 62.2415
80 104.51027 0.0123 0.1002 162 72.1613
90 101.76112 0.0083 0.0608 182 32.7398
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 526.04877 0.0000 0.0000 1 1137.39
1 525.33557 0.0009 0.0067 3 824.319
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1134.22070 0.0000 0.0000 1 4109.66
1 1133.10815 0.0006 0.0053 3 3632.81
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1332.34656 0.0000 0.0000 1 6064.39
1 1330.17493 0.0010 0.0097 3 8425.07
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1895.00159 0.0000 0.0000 1 27809.8
10 1581.29285 0.0115 0.1018 21 24848.2
20 1490.21362 0.0049 0.0450 42 14166.8
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 2010.01367 0.0000 0.0000 1 11676.6
10 1780.18518 0.0162 0.1157 21 39799.7
20 1602.53601 0.0135 0.1402 41 25189.8
30 1513.02197 0.0109 0.1508 61 14124.5
40 1465.81348 0.0012 0.0127 83 4271.82
41 1464.13379 0.0014 0.0095 85 2892.36
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 2125.54102 0.0000 0.0000 1 72673.6
10 1771.91772 0.0111 0.0633 21 24277.9
20 1676.35132 0.0024 0.0135 42 8578.43
30 1614.83508 0.0095 0.0676 62 10383.3
40 1576.86536 0.0076 0.0364 82 6966.02
42 1570.77332 0.0014 0.0096 87 3488.64
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1892.13770 0.0000 0.0000 1 112687
10 1694.88171 0.0053 0.0370 21 9468.16
20 1645.72864 0.0065 0.0646 41 10454.6
30 1609.41663 0.0048 0.0294 63 4472.81
40 1575.58533 0.0060 0.0724 83 6324
50 1548.20679 0.0062 0.0357 103 4949.14
60 1526.83289 0.0071 0.0355 123 3695.73
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1528.92004 0.0000 0.0000 1 12017.2
10 1511.35852 0.0029 0.0257 21 2019.81
12 1509.37878 0.0007 0.0056 26 1407.92
# Molecular dynamics simulation at 150.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 1509.37878 0.0000 0.0000 560.32648 154.81924
10 1830.98120 0.0159 0.0466 328.44882 90.75102
20 1900.32666 0.0189 0.0595 469.81699 129.81131
30 1927.25024 0.0197 0.1154 508.86194 140.59950
40 1908.88306 0.0205 0.1527 559.93713 154.71167
50 1924.95129 0.0196 0.1577 528.56873 146.04453
# Molecular dynamics simulation at 400.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 1924.95129 0.0000 0.0000 542.88440 149.99997
10 1919.74890 0.0206 0.0865 562.21991 155.34241
20 2315.12915 0.0279 0.1020 1048.53333 289.71170
30 2544.86475 0.0311 0.1369 1279.42944 353.50873
40 2580.23267 0.0317 0.1179 1335.90198 369.11221
50 2665.24487 0.0329 0.0999 1414.47168 390.82117
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 2665.24487 0.0000 0.0000 1447.69238 400.00009
10 2678.01978 0.0325 0.0994 1382.33167 381.94083
20 3594.91748 0.0459 0.1587 2795.95728 772.52820
30 4043.97803 0.0487 0.1497 3137.46558 866.88757
40 4374.60352 0.0500 0.1702 3325.57104 918.86145
50 4515.25684 0.0512 0.1729 3446.83423 952.36670
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 4515.25684 0.0000 0.0000 3619.23145 1000.00037
10 4588.00879 0.0519 0.1725 3557.47290 982.93640
20 4517.45947 0.0524 0.1579 3586.20215 990.87433
30 4701.06494 0.0510 0.1331 3408.53882 941.78564
40 4659.52051 0.0514 0.1657 3456.78198 955.11530
50 4592.59180 0.0518 0.1735 3516.70459 971.67206
60 4699.58252 0.0518 0.1612 3475.34351 960.24390
70 4662.29834 0.0522 0.1706 3486.90796 963.43915
80 4594.69385 0.0523 0.1506 3509.48975 969.67853
90 4672.72217 0.0518 0.1853 3450.08521 953.26495
100 4651.76123 0.0523 0.1797 3525.51978 974.10767
110 4693.76270 0.0525 0.1586 3537.01099 977.28271
120 4800.79932 0.0519 0.1284 3496.98218 966.22272
130 4645.57422 0.0523 0.1426 3527.33887 974.61029
140 4681.12695 0.0524 0.1436 3549.72168 980.79474
150 4723.89844 0.0521 0.1441 3517.55542 971.90710
160 4644.62598 0.0525 0.1492 3576.18066 988.10541
170 4743.63525 0.0525 0.1420 3522.56567 973.29144
180 4746.81104 0.0526 0.1503 3553.18335 981.75116
190 4727.64258 0.0523 0.1536 3517.67188 971.93927
200 4723.02344 0.0521 0.1412 3484.23242 962.69989
210 4648.58154 0.0537 0.2512 3732.82861 1031.38745
220 4721.26758 0.0531 0.1466 3669.64453 1013.92963
230 4666.90820 0.0534 0.1756 3692.72534 1020.30688
240 4596.74658 0.0539 0.1637 3772.34033 1042.30469
250 4719.16748 0.0535 0.1458 3687.85840 1018.96216
260 4578.22900 0.0542 0.1429 3821.47754 1055.88135
270 4591.56152 0.0542 0.1453 3813.32275 1053.62817
280 4605.59863 0.0542 0.1435 3797.12622 1049.15308
290 4646.51123 0.0531 0.1465 3708.03198 1024.53613
300 4742.00342 0.0530 0.1471 3637.53906 1005.05884
# Molecular dynamics simulation at 800.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 4742.00342 0.0000 0.0000 3619.22632 999.99896
10 4679.82471 0.0536 0.1359 3710.90112 1025.32886
20 4661.01270 0.0541 0.1730 3751.59399 1036.57239
30 4717.73926 0.0528 0.1320 3608.87207 997.13806
40 4716.46484 0.0531 0.1538 3624.96729 1001.58521
50 4641.20166 0.0543 0.1514 3786.53418 1046.22644
60 4641.42920 0.0538 0.1527 3712.62158 1025.80420
70 4658.82666 0.0537 0.1577 3745.53198 1034.89746
80 4691.79248 0.0528 0.1656 3649.18799 1008.27747
90 4756.10449 0.0536 0.1438 3712.28979 1025.71265
100 4679.87793 0.0533 0.1315 3660.86108 1011.50275
110 4316.31201 0.0502 0.1269 3229.84058 892.41095
120 4356.99512 0.0497 0.1359 3221.57080 890.12604
130 4300.46387 0.0507 0.1244 3308.15210 914.04858
140 4310.33057 0.0503 0.1433 3281.23560 906.61151
150 4313.44043 0.0505 0.1321 3302.76929 912.56128
160 4350.70605 0.0498 0.1305 3236.39771 894.22272
170 4392.18555 0.0502 0.1429 3235.52783 893.98236
180 4456.28418 0.0495 0.1338 3182.41113 879.30615
190 4342.32520 0.0501 0.1404 3246.32300 896.96509
200 4421.24121 0.0495 0.1294 3178.57910 878.24731
210 4180.94385 0.0495 0.1286 3171.35156 876.25037
220 4168.06836 0.0488 0.1309 3072.61060 848.96802
230 4226.59180 0.0492 0.1324 3110.68237 859.48730
240 4190.99854 0.0494 0.1414 3123.84082 863.12305
250 4234.92529 0.0494 0.1288 3122.58960 862.77734
260 4199.77148 0.0495 0.1448 3156.06909 872.02777
270 4315.71045 0.0482 0.1348 2987.81226 825.53809
280 4200.59473 0.0491 0.1407 3123.58203 863.05151
290 4191.67090 0.0490 0.1264 3090.95020 854.03528
300 4201.17871 0.0496 0.1303 3148.38574 869.90485
# Molecular dynamics simulation at 500.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 4201.17871 0.0000 0.0000 2895.38599 800.00055
10 4120.67676 0.0478 0.1589 2927.09790 808.76257
20 4143.69971 0.0486 0.1422 3040.04639 839.97046
30 4037.39819 0.0487 0.1368 3027.55884 836.52014
40 4115.40771 0.0479 0.1123 2944.78955 813.65082
50 4112.53906 0.0483 0.1278 3013.80127 832.71893
60 4096.24658 0.0478 0.1409 2958.76074 817.51111
70 4041.37451 0.0491 0.1267 3062.99536 846.31134
80 4062.70215 0.0486 0.1361 3014.35498 832.87189
90 4048.85986 0.0488 0.1176 3051.98608 843.26947
100 4145.94727 0.0478 0.1607 2937.15259 811.54071
110 3596.82910 0.0432 0.1166 2408.28711 665.41418
120 3574.52588 0.0433 0.1141 2414.28833 667.07239
130 3507.10791 0.0435 0.1281 2469.71118 682.38580
140 3565.08081 0.0434 0.1133 2426.08472 670.33173
150 3569.21899 0.0436 0.1099 2442.30688 674.81396
160 3519.99048 0.0436 0.1195 2434.42212 672.63538
170 3607.33862 0.0431 0.1081 2370.59229 654.99908
180 3503.77954 0.0440 0.1355 2487.02466 687.16956
190 3523.22632 0.0437 0.1237 2440.49292 674.31274
200 3509.78345 0.0442 0.1210 2505.45752 692.26257
210 3239.56470 0.0399 0.1033 2070.12378 571.97906
220 3221.35205 0.0396 0.1040 2042.00513 564.20984
230 3281.47925 0.0400 0.1158 2076.57471 573.76147
240 3197.96802 0.0402 0.1276 2079.33716 574.52472
250 3210.13403 0.0405 0.1061 2111.79199 583.49207
260 3153.90503 0.0410 0.1222 2165.56860 598.35065
270 3278.12500 0.0398 0.1142 2055.76392 568.01141
280 3209.43018 0.0407 0.0997 2117.04517 584.94354
290 3202.14404 0.0400 0.1041 2070.44287 572.06720
300 3252.72876 0.0398 0.0936 2056.26245 568.14917
# Molecular dynamics simulation at 300.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 3252.72876 0.0000 0.0000 1809.61438 499.99982
10 3092.23975 0.0394 0.1104 1993.30615 550.75421
20 3088.29199 0.0387 0.1045 1956.60046 540.61237
30 3070.51538 0.0391 0.1158 1977.66235 546.43176
40 3094.03857 0.0390 0.0958 1948.72302 538.43579
50 3055.56885 0.0393 0.1030 1987.10425 549.04059
60 3054.36157 0.0393 0.1135 2010.75586 555.57556
70 3083.75366 0.0396 0.1016 2015.68884 556.93860
80 3099.18433 0.0393 0.1004 1996.17688 551.54736
90 3065.98608 0.0392 0.1155 1979.30481 546.88562
100 3060.62793 0.0393 0.1165 1985.91870 548.71301
110 2646.21167 0.0350 0.0881 1576.19861 435.50662
120 2619.68384 0.0340 0.0934 1501.45703 414.85538
130 2707.33081 0.0341 0.0880 1500.24512 414.52051
140 2630.39233 0.0346 0.0906 1531.66357 423.20151
150 2619.31738 0.0349 0.1126 1566.71606 432.88657
160 2682.36328 0.0339 0.1022 1496.08191 413.37021
170 2673.47876 0.0344 0.0832 1513.86316 418.28320
180 2634.98169 0.0345 0.0884 1563.21826 431.92010
190 2669.35278 0.0344 0.0895 1526.04480 421.64902
200 2643.37134 0.0344 0.0997 1529.00500 422.46692
210 2416.62891 0.0320 0.0898 1327.22156 366.71378
220 2386.88696 0.0321 0.1002 1339.90466 370.21814
230 2413.95312 0.0320 0.0831 1322.83179 365.50089
240 2392.35889 0.0322 0.0792 1345.64771 371.80496
250 2438.93188 0.0317 0.0901 1287.35645 355.69897
260 2347.88184 0.0327 0.0896 1374.13367 379.67569
270 2408.31738 0.0317 0.1030 1312.21301 362.56689
280 2412.20337 0.0324 0.0914 1345.32739 371.71646
290 2390.18677 0.0323 0.0882 1348.96436 372.72137
300 2423.92529 0.0320 0.0943 1321.31946 365.08304
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 2423.92529 0.0000 0.0000 1 2.05816e+06
10 1344.36365 0.0116 0.0416 21 29283.1
20 1240.54810 0.0088 0.0444 41 10932.4
30 1197.17090 0.0063 0.0209 61 5281.33
38 1177.22766 0.0008 0.0063 78 1706.49