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NSP4.D00000005
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# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 74609.10156 0.0000 0.0000 1 3.531e+06
10 344.63840 0.0431 0.9106 21 2372.74
20 94.08183 0.0552 0.3586 41 189.832
30 46.36164 0.0312 0.2196 61 56.7983
40 30.73410 0.0263 0.1233 82 20.6795
50 23.88856 0.0201 0.1061 102 8.39404
60 20.65428 0.0085 0.0759 122 7.51955
70 17.49815 0.0178 0.1669 142 5.02253
80 15.54735 0.0022 0.0252 162 1.17879
90 14.72039 0.0021 0.0215 182 1.69664
99 14.17632 0.0195 0.3164 201 3.10131
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 170.21005 0.0000 0.0000 1 400.421
10 158.07881 0.0160 0.2952 22 364.717
20 146.13887 0.0190 0.2781 42 220.839
30 137.79243 0.0097 0.1051 62 118.105
40 132.15700 0.0127 0.0923 82 104.654
50 126.06734 0.0124 0.1095 102 113.259
60 119.61261 0.0079 0.0873 122 71.552
70 115.87613 0.0065 0.0618 142 70.7035
80 113.55104 0.0036 0.0327 163 34.0969
90 111.62158 0.0066 0.0410 183 43.0693
99 109.52841 0.0095 0.0567 201 48.4969
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 597.32947 0.0000 0.0000 1 1201.51
1 596.62280 0.0009 0.0084 3 722.257
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1353.50317 0.0000 0.0000 1 4757.7
1 1351.77344 0.0009 0.0090 3 6285.89
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1633.70325 0.0000 0.0000 1 10933.5
10 1506.44910 0.0099 0.1149 22 20965.4
20 1405.88745 0.0093 0.0476 42 13320
30 1331.68518 0.0087 0.0675 62 16098.1
40 1272.11938 0.0070 0.0735 82 9970.75
50 1227.89795 0.0113 0.1605 103 7536.42
60 1187.54968 0.0051 0.0745 123 4791.53
70 1151.70752 0.0055 0.1343 143 6064.25
80 1122.85657 0.0056 0.1338 163 4096.92
90 1105.52173 0.0025 0.0585 183 2534.74
95 1099.96729 0.0005 0.0052 193 843.24
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1583.90613 0.0000 0.0000 1 14879.6
10 1403.38928 0.0056 0.1663 21 29156.2
20 1302.74426 0.0038 0.0661 41 11411.8
30 1258.06348 0.0057 0.0811 61 6437.95
40 1220.72412 0.0071 0.1023 82 4013.94
50 1194.28528 0.0094 0.1203 102 8330.96
60 1159.01721 0.0060 0.0830 122 4902.19
70 1127.59460 0.0052 0.0905 142 5342.82
80 1110.55591 0.0026 0.0282 163 1792.98
90 1100.71411 0.0016 0.0139 183 2041.37
99 1092.84033 0.0063 0.0597 201 2304.47
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1631.01270 0.0000 0.0000 1 10421.5
5 1603.30859 0.0011 0.0092 11 5001.66
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 5091.42432 0.0000 0.0000 1 443029
10 2894.95410 0.0197 0.2004 21 234777
20 1988.56958 0.0179 0.2102 41 181308
30 1653.83057 0.0095 0.0983 61 32777.9
40 1534.49963 0.0109 0.1028 81 11885.5
50 1472.74609 0.0064 0.0553 101 8904.58
60 1433.03552 0.0071 0.0509 121 5964.53
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1627.59363 0.0000 0.0000 1 87462.6
10 1480.32202 0.0040 0.0299 21 6101.93
20 1457.01221 0.0053 0.0417 41 4664.24
30 1440.52844 0.0072 0.0396 62 7418.58
32 1438.22400 0.0004 0.0088 66 772.461
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1458.76111 0.0000 0.0000 1 8700.24
4 1450.02283 0.0014 0.0094 9 2040.26
# Molecular dynamics simulation at 150.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 1450.02283 0.0000 0.0000 566.51801 156.52998
10 1774.18262 0.0160 0.0510 333.34753 92.10455
20 1853.33606 0.0189 0.0707 468.63535 129.48482
30 1884.45508 0.0194 0.0637 493.01956 136.22223
40 1881.49329 0.0202 0.0638 543.11340 150.06325
50 1894.92737 0.0198 0.0627 522.12897 144.26521
# Molecular dynamics simulation at 400.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 1894.92737 0.0000 0.0000 542.88428 149.99994
10 1895.98645 0.0209 0.0583 568.14374 156.97917
20 2297.66528 0.0283 0.0800 1049.79504 290.06033
30 2499.63428 0.0318 0.1007 1331.94336 368.01843
40 2503.54980 0.0322 0.1230 1345.85815 371.86313
50 2588.46265 0.0325 0.1021 1375.34753 380.01108
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 2588.46265 0.0000 0.0000 1447.69189 399.99997
10 2615.73828 0.0329 0.0964 1414.02295 390.69717
20 3519.24463 0.0460 0.1755 2827.16968 781.15222
30 4070.62256 0.0484 0.1713 3108.65967 858.92847
40 4321.24609 0.0507 0.1457 3378.62329 933.51990
50 4413.07812 0.0511 0.1773 3463.68726 957.02325
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 4413.07812 0.0000 0.0000 3619.23218 1000.00061
10 4567.56738 0.0513 0.1384 3426.88110 946.85364
20 4502.52295 0.0520 0.1382 3522.51611 973.27777
30 4559.71680 0.0510 0.1749 3391.24121 937.00629
40 4686.51514 0.0513 0.1665 3397.13037 938.63342
50 4534.99512 0.0521 0.1517 3531.11621 975.65399
60 4599.12891 0.0512 0.1673 3415.36572 943.67194
70 4691.38574 0.0512 0.1602 3387.18262 935.88489
80 4631.70801 0.0511 0.1410 3400.53467 939.57404
90 4606.88379 0.0513 0.1402 3408.56030 941.79156
100 4610.35205 0.0515 0.1375 3431.10132 948.01971
110 4693.67236 0.0528 0.1684 3624.26392 1001.39087
120 4623.25146 0.0526 0.1485 3557.49316 982.94202
130 4640.75537 0.0526 0.1518 3561.61182 984.07996
140 4697.00244 0.0526 0.1716 3550.41577 980.98651
150 4697.74316 0.0520 0.1471 3517.76489 971.96497
160 4600.01465 0.0530 0.1549 3644.95190 1007.10699
170 4567.14795 0.0539 0.1449 3732.41333 1031.27271
180 4613.27588 0.0525 0.1269 3527.17651 974.56543
190 4604.24414 0.0536 0.1525 3689.16479 1019.32312
200 4624.80811 0.0530 0.1951 3636.38037 1004.73865
210 4661.74902 0.0529 0.1998 3615.82104 999.05811
220 4658.95117 0.0522 0.1850 3547.80859 980.26611
230 4612.08203 0.0524 0.1512 3605.37598 996.17212
240 4577.36621 0.0538 0.1739 3757.10010 1038.09375
250 4659.41699 0.0530 0.1463 3594.26904 993.10321
260 4542.63135 0.0537 0.1655 3778.99146 1044.14233
270 4644.73096 0.0522 0.1319 3539.95679 978.09668
280 4669.48096 0.0532 0.1679 3672.00684 1014.58234
290 4550.28613 0.0534 0.1418 3696.11987 1021.24481
300 4565.93018 0.0535 0.1400 3696.38184 1021.31720
# Molecular dynamics simulation at 800.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 4565.93018 0.0000 0.0000 3619.23145 1000.00037
10 4652.56738 0.0523 0.1495 3539.46680 977.96124
20 4588.22363 0.0532 0.1432 3668.78760 1013.69287
30 4407.32764 0.0545 0.1992 3828.95386 1057.94714
40 4546.30127 0.0530 0.1637 3629.40479 1002.81128
50 4625.58008 0.0533 0.1549 3674.76294 1015.34387
60 4627.33643 0.0531 0.1485 3621.02393 1000.49567
70 4619.47119 0.0529 0.1485 3618.65649 999.84155
80 4653.51465 0.0533 0.1570 3657.45557 1010.56177
90 4584.88281 0.0530 0.1542 3622.75903 1000.97510
100 4646.21289 0.0525 0.1612 3575.70288 987.97339
110 4350.61182 0.0499 0.1286 3170.40942 875.99005
120 4236.06738 0.0508 0.1368 3328.08374 919.55573
130 4180.81982 0.0507 0.1327 3323.27515 918.22711
140 4247.25684 0.0506 0.1363 3304.90161 913.15045
150 4287.72021 0.0501 0.1365 3225.06250 891.09076
160 4264.00586 0.0500 0.1298 3220.36035 889.79156
170 4164.07471 0.0510 0.1383 3313.04199 915.39966
180 4383.01807 0.0499 0.1202 3209.80737 886.87573
190 4269.70312 0.0503 0.1415 3321.61792 917.76923
200 4310.17041 0.0502 0.1378 3252.54785 898.68506
210 4045.16016 0.0496 0.1223 3141.18433 867.91510
220 4135.71191 0.0485 0.1381 3063.34814 846.40881
230 4133.47754 0.0489 0.1261 3093.10205 854.62988
240 4042.79932 0.0488 0.1281 3084.03247 852.12390
250 4142.43457 0.0485 0.1349 3031.86450 837.70984
260 4142.54150 0.0489 0.1280 3063.54639 846.46356
270 4126.17236 0.0486 0.1393 3055.00757 844.10431
280 4136.36230 0.0488 0.1356 3079.60693 850.90112
290 4185.75000 0.0483 0.1276 3022.88550 835.22888
300 4194.87402 0.0482 0.1288 2997.23584 828.14185
# Molecular dynamics simulation at 500.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 4194.87402 0.0000 0.0000 2895.38354 799.99988
10 4012.54932 0.0482 0.1477 3005.82544 830.51520
20 4091.63574 0.0485 0.1236 2994.60889 827.41602
30 4019.53784 0.0487 0.1263 3046.77759 841.83032
40 3995.29346 0.0492 0.1241 3086.63770 852.84375
50 3987.60986 0.0489 0.1356 3090.32520 853.86261
60 4028.99976 0.0485 0.1483 3074.50928 849.49261
70 3972.83105 0.0493 0.1419 3124.33350 863.25916
80 4044.06274 0.0485 0.1184 3014.57959 832.93396
90 4121.26709 0.0481 0.1285 2986.80981 825.26111
100 3949.12622 0.0497 0.1671 3172.05298 876.44415
110 3381.39185 0.0429 0.1156 2365.57324 653.61230
120 3385.20044 0.0424 0.1134 2309.50977 638.12183
130 3392.46240 0.0427 0.1234 2361.28955 652.42871
140 3302.08350 0.0427 0.1056 2362.91772 652.87854
150 3412.76880 0.0428 0.1208 2372.87524 655.62982
160 3306.00146 0.0434 0.1181 2416.59204 667.70886
170 3354.82275 0.0431 0.1231 2397.41187 662.40936
180 3379.46802 0.0429 0.1100 2351.79980 649.80664
190 3362.69458 0.0427 0.1201 2347.50049 648.61877
200 3316.31714 0.0431 0.1131 2405.12109 664.53943
210 3090.73242 0.0398 0.1004 2070.22974 572.00836
220 3117.93896 0.0395 0.1189 2014.08875 556.49646
230 3080.61694 0.0398 0.1124 2043.64124 564.66187
240 3111.45923 0.0399 0.1089 2062.10596 569.76373
250 3093.21094 0.0398 0.1022 2029.28113 560.69415
260 3095.41162 0.0397 0.1017 2048.54517 566.01685
270 3125.02319 0.0400 0.1077 2042.37268 564.31140
280 3043.55859 0.0406 0.1146 2097.87109 579.64569
290 3107.26758 0.0402 0.1120 2063.52808 570.15668
300 3043.97021 0.0406 0.1105 2110.73364 583.19965
# Molecular dynamics simulation at 300.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 3043.97021 0.0000 0.0000 1809.61475 499.99994
10 2943.31104 0.0384 0.1145 1910.08325 527.75958
20 2975.73267 0.0381 0.1025 1878.96216 519.16077
30 2947.74805 0.0383 0.0939 1898.30334 524.50476
40 2920.83496 0.0387 0.1020 1931.42480 533.65625
50 2976.03247 0.0383 0.1140 1887.29565 521.46332
60 2940.96973 0.0382 0.1007 1891.05286 522.50140
70 2957.02295 0.0386 0.1005 1893.54102 523.18890
80 2920.03760 0.0387 0.0999 1933.52795 534.23737
90 2931.67993 0.0384 0.1036 1891.33337 522.57892
100 2892.25171 0.0387 0.1035 1936.25635 534.99121
110 2548.91992 0.0343 0.0843 1519.69324 419.89407
120 2504.55151 0.0336 0.0928 1464.12366 404.54010
130 2577.55933 0.0333 0.1026 1435.05518 396.50842
140 2478.18652 0.0344 0.0914 1514.63745 418.49716
150 2490.04077 0.0347 0.0841 1529.47400 422.59653
160 2532.10986 0.0335 0.0897 1445.16821 399.30267
170 2530.53296 0.0339 0.0992 1500.79297 414.67191
180 2475.86621 0.0348 0.1017 1562.74280 431.78876
190 2537.12109 0.0337 0.0843 1447.66943 399.99377
200 2532.73584 0.0339 0.1028 1498.71313 414.09723
210 2316.60693 0.0317 0.0872 1286.82422 355.55194
220 2336.41113 0.0315 0.0791 1272.06372 351.47357
230 2357.02930 0.0314 0.0771 1271.04077 351.19092
240 2302.11206 0.0317 0.0867 1297.52576 358.50879
250 2352.84912 0.0316 0.0936 1273.74585 351.93835
260 2278.12061 0.0319 0.0903 1308.69446 361.59473
270 2337.40356 0.0319 0.0822 1297.71509 358.56110
280 2317.88281 0.0319 0.0872 1307.78589 361.34369
290 2317.89331 0.0316 0.0946 1290.85681 356.66614
300 2339.35889 0.0315 0.0849 1271.67151 351.36520
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 2339.35889 0.0000 0.0000 1 2.00708e+06
10 1273.87964 0.0107 0.0407 21 25483.9
20 1179.82935 0.0085 0.0366 41 10519.4
30 1139.07068 0.0063 0.0259 61 5398.54
40 1115.75989 0.0057 0.0212 81 3387.01
50 1100.78247 0.0044 0.0187 101 2514.67
60 1091.19971 0.0029 0.0122 121 1885.88
65 1087.60840 0.0020 0.0087 131 796.783