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NSP4.D00000004
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# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 71654.10156 0.0000 0.0000 1 3.30421e+06
10 280.32889 0.1368 0.7937 21 1862.2
20 72.74204 0.0607 0.2869 41 118.958
30 37.89650 0.0410 0.2368 61 34.0057
40 26.36024 0.0271 0.1499 81 13.2574
50 21.25299 0.0166 0.0945 101 7.83488
60 18.13417 0.0189 0.1193 121 4.63495
70 16.29352 0.0128 0.0620 141 2.75618
80 14.92669 0.0117 0.0588 161 2.28292
90 13.36994 0.0120 0.0975 181 2.28603
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 155.04961 0.0000 0.0000 1 247.879
10 145.85912 0.0040 0.0485 21 179.975
20 137.31976 0.0108 0.1509 41 165.378
30 131.63852 0.0098 0.0957 61 89.5804
40 123.30411 0.0066 0.1441 81 148.059
50 117.97639 0.0006 0.0122 102 16.6075
54 117.32221 0.0007 0.0100 110 10.7816
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 631.55426 0.0000 0.0000 1 458.575
10 611.79614 0.0087 0.0705 21 2547.19
20 592.90051 0.0072 0.0618 41 1532.73
30 575.43860 0.0040 0.0286 61 1433.68
40 561.22003 0.0058 0.0329 81 1084.81
50 549.76099 0.0070 0.0535 101 1135.26
52 547.63635 0.0011 0.0071 106 700.152
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1238.74622 0.0000 0.0000 1 4367.3
1 1237.27209 0.0009 0.0087 3 4712.81
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1455.45667 0.0000 0.0000 1 7985.41
10 1359.81335 0.0109 0.1300 21 16868.7
20 1295.23071 0.0077 0.0442 41 8790.3
30 1253.88184 0.0090 0.0484 61 7053.77
40 1220.22473 0.0091 0.0449 81 6258.61
50 1177.69531 0.0101 0.1328 101 10896.8
60 1120.34680 0.0040 0.1167 121 8450.64
68 1104.13623 0.0010 0.0086 138 1263.29
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1501.10095 0.0000 0.0000 1 12841.7
10 1372.18396 0.0069 0.1861 21 45441.6
20 1283.97754 0.0033 0.0745 41 7325.06
30 1243.86255 0.0061 0.0662 61 6818.67
40 1206.89819 0.0037 0.0554 81 4949.25
50 1185.44751 0.0049 0.0523 101 2893.31
60 1170.17859 0.0089 0.1085 121 4443.3
70 1151.44800 0.0061 0.0721 141 3464.56
80 1132.10852 0.0051 0.0761 161 2628.98
90 1120.98718 0.0035 0.0308 181 3744.69
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1578.05945 0.0000 0.0000 1 8381.41
10 1473.48438 0.0112 0.0839 21 22009.6
20 1396.20972 0.0103 0.0835 42 14548.9
30 1348.97961 0.0067 0.0554 62 7907.69
40 1315.41260 0.0090 0.0738 82 21755.2
50 1274.50696 0.0068 0.0690 102 4623.13
60 1252.25049 0.0050 0.0498 122 3510.44
70 1236.57092 0.0033 0.0264 144 4169.81
71 1235.53760 0.0006 0.0071 146 868.166
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1818.56958 0.0000 0.0000 1 69981.1
10 1491.84595 0.0072 0.0709 21 23829.9
20 1428.94043 0.0045 0.0275 41 6336.76
30 1398.75549 0.0042 0.0423 61 4235.73
40 1378.96399 0.0058 0.0494 81 3310.76
50 1364.94238 0.0040 0.0252 101 2546.74
60 1352.33252 0.0035 0.0244 121 2211.92
66 1346.36719 0.0017 0.0098 133 1618.74
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1582.71863 0.0000 0.0000 1 90863.4
10 1438.07385 0.0043 0.0280 21 5834.99
20 1418.67090 0.0038 0.0300 41 2572.41
30 1406.11255 0.0037 0.0382 61 2545.84
39 1397.50818 0.0010 0.0065 79 1328
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1423.60217 0.0000 0.0000 1 11917
7 1412.61853 0.0013 0.0081 15 1304.2
# Molecular dynamics simulation at 150.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 1412.61853 0.0000 0.0000 569.88379 157.45995
10 1756.18188 0.0158 0.0513 328.64795 90.80604
20 1839.50916 0.0186 0.0625 453.45047 125.28921
30 1895.43176 0.0189 0.0633 465.47171 128.61070
40 1905.32031 0.0204 0.0579 540.73315 149.40558
50 1904.46143 0.0199 0.0619 524.14276 144.82162
# Molecular dynamics simulation at 400.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 1904.46143 0.0000 0.0000 542.88464 150.00005
10 1877.88562 0.0213 0.0633 594.89502 164.37061
20 2317.70215 0.0277 0.1053 1017.98138 281.27014
30 2532.95361 0.0314 0.1220 1308.51294 361.54456
40 2572.31226 0.0314 0.1121 1304.19800 360.35233
50 2634.96558 0.0331 0.1142 1435.00317 396.49405
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 2634.96558 0.0000 0.0000 1447.69238 400.00009
10 2650.82739 0.0326 0.1072 1391.72827 384.53711
20 3692.36670 0.0452 0.1815 2710.11206 748.80902
30 4088.23877 0.0498 0.1837 3266.82520 902.62988
40 4329.18945 0.0497 0.1874 3283.08716 907.12311
50 4440.88525 0.0518 0.2091 3506.23633 968.77960
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 4440.88525 0.0000 0.0000 3619.22974 999.99994
10 4543.15332 0.0515 0.1624 3486.25659 963.25922
20 4520.39941 0.0521 0.1808 3558.53638 983.23022
30 4511.08643 0.0516 0.1493 3476.47095 960.55542
40 4566.67529 0.0520 0.1549 3476.25562 960.49591
50 4598.23828 0.0520 0.1784 3504.55249 968.31439
60 4649.82764 0.0514 0.1446 3415.11987 943.60400
70 4551.49023 0.0518 0.1739 3490.69751 964.48621
80 4622.95752 0.0514 0.1271 3400.97046 939.69446
90 4617.19092 0.0519 0.1488 3468.56885 958.37201
100 4507.17773 0.0524 0.1399 3502.53174 967.75604
110 4578.24756 0.0524 0.1285 3536.29028 977.08362
120 4739.78906 0.0517 0.1456 3417.58276 944.28448
130 4642.67871 0.0520 0.1328 3471.62988 959.21777
140 4574.82227 0.0523 0.1429 3543.35278 979.03497
150 4613.27734 0.0524 0.1640 3525.14111 974.00305
160 4570.13086 0.0524 0.1464 3552.93408 981.68231
170 4508.08301 0.0534 0.1502 3627.89917 1002.39532
180 4615.61133 0.0517 0.1542 3459.80420 955.95032
190 4663.71045 0.0524 0.1390 3540.03027 978.11694
200 4684.04492 0.0522 0.1363 3513.53296 970.79572
210 4722.08594 0.0523 0.1393 3510.10352 969.84814
220 4673.69971 0.0533 0.1393 3626.85815 1002.10767
230 4734.10986 0.0526 0.1341 3505.74927 968.64508
240 4754.18018 0.0524 0.1361 3510.20190 969.87531
250 4768.59717 0.0523 0.1344 3526.26440 974.31342
260 4749.60156 0.0525 0.1382 3545.66382 979.67352
270 4569.18506 0.0531 0.1505 3661.80347 1011.76312
280 4633.40137 0.0525 0.1416 3552.42261 981.54095
290 4650.57764 0.0532 0.1206 3631.78955 1003.47021
300 4611.69043 0.0531 0.1445 3645.19849 1007.17511
# Molecular dynamics simulation at 800.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 4611.69043 0.0000 0.0000 3619.22876 999.99963
10 4707.07910 0.0527 0.1433 3579.54224 989.03418
20 4719.29150 0.0525 0.1321 3552.88477 981.66870
30 4729.82275 0.0516 0.1435 3421.49756 945.36615
40 4719.84961 0.0527 0.1603 3587.74243 991.29993
50 4684.96777 0.0530 0.1654 3617.47656 999.51550
60 4656.74170 0.0532 0.1416 3619.26294 1000.00909
70 4630.02686 0.0528 0.1508 3569.25464 986.19171
80 4656.82617 0.0529 0.1397 3610.15674 997.49304
90 4685.71338 0.0523 0.1429 3529.23682 975.13470
100 4575.69531 0.0532 0.1447 3643.43164 1006.68695
110 4360.14355 0.0498 0.1472 3180.86035 878.87762
120 4262.28369 0.0496 0.1296 3181.05811 878.93225
130 4262.67920 0.0507 0.1370 3292.03003 909.59406
140 4323.75195 0.0493 0.1305 3114.17236 860.45160
150 4266.38477 0.0499 0.1233 3204.61230 885.44037
160 4299.15234 0.0501 0.1294 3189.08984 881.15149
170 4204.55322 0.0504 0.1314 3271.30005 903.86627
180 4239.60596 0.0501 0.1197 3216.74683 888.79315
190 4341.85010 0.0495 0.1291 3126.77832 863.93469
200 4349.48730 0.0491 0.1382 3125.24634 863.51141
210 4213.99854 0.0489 0.1273 3083.85571 852.07507
220 4200.26172 0.0487 0.1559 3059.86816 845.44727
230 4256.31689 0.0485 0.1528 3036.63550 839.02802
240 4233.53760 0.0489 0.1235 3049.12622 842.47925
250 4205.73291 0.0489 0.1143 3066.51514 847.28387
260 4275.96338 0.0484 0.1173 3007.10938 830.86993
270 4140.81592 0.0488 0.1371 3080.38477 851.11603
280 4245.10400 0.0491 0.1289 3061.59888 845.92548
290 4337.72803 0.0483 0.1305 2999.47632 828.76086
300 4171.57080 0.0488 0.1301 3054.31543 843.91302
# Molecular dynamics simulation at 500.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 4171.57080 0.0000 0.0000 2895.38208 799.99945
10 4116.52441 0.0485 0.1318 3024.28613 835.61591
20 4075.94385 0.0487 0.1286 3048.33838 842.26160
30 4109.05176 0.0487 0.1214 2991.20972 826.47681
40 4124.70361 0.0486 0.1232 3020.23804 834.49738
50 4110.05127 0.0484 0.1372 3008.23853 831.18188
60 4092.37964 0.0484 0.1563 3015.56323 833.20575
70 4113.63672 0.0485 0.1193 2996.71948 827.99915
80 4161.87256 0.0484 0.1253 3009.01660 831.39691
90 4160.04297 0.0477 0.1380 2956.00806 816.75055
100 4044.87329 0.0495 0.1262 3117.52124 861.37695
110 3520.69287 0.0425 0.1122 2337.38818 645.82471
120 3545.87012 0.0421 0.1137 2279.09814 629.71906
130 3474.45605 0.0429 0.1137 2360.13525 652.10974
140 3445.62695 0.0426 0.1082 2343.80713 647.59827
150 3481.13037 0.0434 0.1238 2408.14160 665.37402
160 3401.45215 0.0432 0.1219 2432.45068 672.09064
170 3465.57983 0.0431 0.1199 2373.20801 655.72180
180 3511.72510 0.0427 0.1140 2346.51245 648.34576
190 3414.07104 0.0433 0.1164 2415.96167 667.53473
200 3479.44043 0.0430 0.1298 2383.45630 658.55341
210 3245.77832 0.0401 0.1251 2064.14136 570.32611
220 3258.48657 0.0395 0.1071 2018.78430 557.79388
230 3182.80664 0.0404 0.1155 2110.82544 583.22498
240 3149.01831 0.0409 0.1165 2148.58545 593.65814
250 3179.30566 0.0403 0.1187 2099.50195 580.09631
260 3247.19971 0.0395 0.1117 2040.73792 563.85968
270 3203.31836 0.0401 0.1128 2062.58325 569.89557
280 3235.81519 0.0399 0.1042 2054.11304 567.55524
290 3211.60767 0.0401 0.1085 2072.92627 572.75342
300 3199.21875 0.0405 0.1088 2095.40967 578.96558
# Molecular dynamics simulation at 300.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 3199.21875 0.0000 0.0000 1809.61548 500.00012
10 3080.05054 0.0389 0.1222 1958.57520 541.15796
20 3047.61938 0.0389 0.1169 1931.92114 533.79340
30 3013.45923 0.0394 0.1233 2009.35229 555.18781
40 3037.60767 0.0390 0.0989 1947.13684 537.99756
50 3048.38867 0.0388 0.1177 1963.42261 542.49731
60 3040.40405 0.0389 0.1028 1945.16748 537.45337
70 3038.73315 0.0390 0.1001 1966.49695 543.34674
80 3045.31104 0.0390 0.0992 1951.99927 539.34106
90 3075.26392 0.0390 0.1133 1948.36597 538.33716
100 2995.79199 0.0395 0.1011 2007.08167 554.56042
110 2594.73877 0.0344 0.0830 1514.78113 418.53683
120 2597.09937 0.0337 0.1043 1469.17773 405.93655
130 2624.91943 0.0339 0.1102 1486.69128 410.77557
140 2549.30298 0.0342 0.0914 1497.86780 413.86368
150 2622.67969 0.0338 0.0901 1477.35291 408.19537
160 2570.92700 0.0343 0.0892 1503.84351 415.51477
170 2614.85596 0.0342 0.0905 1484.74231 410.23706
180 2607.73340 0.0340 0.0875 1477.04663 408.11075
190 2606.66919 0.0344 0.0938 1536.27661 424.47610
200 2565.82324 0.0342 0.0894 1511.16699 417.53827
210 2410.56128 0.0313 0.0772 1269.24438 350.69458
220 2392.90967 0.0313 0.0767 1261.22241 348.47809
230 2368.68286 0.0319 0.0765 1304.41492 360.41226
240 2364.36841 0.0318 0.0872 1302.65356 359.92560
250 2376.53809 0.0315 0.0847 1290.93091 356.68661
260 2389.67700 0.0316 0.0800 1274.39490 352.11768
270 2416.57202 0.0314 0.0741 1261.64246 348.59415
280 2365.73096 0.0318 0.0803 1291.29553 356.78735
290 2381.47925 0.0319 0.0795 1291.67383 356.89188
300 2390.99585 0.0317 0.0771 1293.66992 357.44342
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 2390.99585 0.0000 0.0000 1 1.8719e+06
10 1352.63794 0.0113 0.0464 21 28155.6
20 1256.48157 0.0089 0.0354 41 10401.9
30 1214.86621 0.0033 0.0177 61 3015.61
40 1191.41516 0.0053 0.0264 81 3061.3
50 1176.84827 0.0036 0.0177 101 2231.99
52 1174.99048 0.0020 0.0090 105 1870.68