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NSP4.D00000002
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# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 76667.69531 0.0000 0.0000 1 3.64336e+06
10 318.89084 0.0772 0.5591 21 2159.8
20 83.83875 0.0488 0.2542 41 149.645
30 41.46235 0.0385 0.1718 61 45.6388
40 26.19769 0.0323 0.1906 81 16.9422
50 19.51188 0.0228 0.1076 101 8.75616
60 16.51303 0.0164 0.1033 121 3.80477
70 14.21802 0.0120 0.0830 141 4.38262
80 12.51718 0.0152 0.1115 161 3.63927
90 11.48293 0.0146 0.0802 181 1.46379
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 134.20045 0.0000 0.0000 1 160.719
10 123.69017 0.0131 0.3031 21 269.829
20 112.78943 0.0058 0.1189 41 121.39
30 107.84574 0.0063 0.0722 62 118.53
40 104.93103 0.0061 0.0686 82 72.9852
50 101.54070 0.0124 0.1147 102 53.481
60 98.51696 0.0077 0.0773 122 57.8044
70 96.09636 0.0070 0.0620 142 36.5954
80 93.97083 0.0075 0.0533 162 30.1942
83 93.51083 0.0009 0.0069 169 22.5094
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 495.89642 0.0000 0.0000 1 658.661
1 495.53793 0.0005 0.0047 3 461.817
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1104.17126 0.0000 0.0000 1 3044.71
1 1103.13196 0.0007 0.0062 3 4071.09
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1335.27173 0.0000 0.0000 1 7535.09
10 1219.30652 0.0110 0.1004 21 16697.1
20 1145.81738 0.0116 0.0725 41 16684.5
30 1099.76416 0.0098 0.0701 61 7108.42
40 1070.20874 0.0072 0.0456 81 6008.93
50 1049.37207 0.0050 0.0239 101 3794.85
60 1032.38123 0.0078 0.0439 121 3664.11
70 1013.69244 0.0093 0.0499 141 2694.13
80 993.78369 0.0062 0.0411 161 3484.85
90 980.10321 0.0061 0.0413 181 1834.35
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1317.31494 0.0000 0.0000 1 9707.31
10 1239.44983 0.0012 0.0155 22 4214.41
20 1208.35803 0.0107 0.1382 42 9723.75
30 1154.66357 0.0056 0.0959 62 9085.35
40 1116.73425 0.0045 0.0832 82 7971.65
50 1082.13452 0.0037 0.0567 102 4536.23
60 1065.26978 0.0030 0.0457 122 3173.01
62 1063.21301 0.0006 0.0059 126 1199.46
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1543.75269 0.0000 0.0000 1 8843.05
10 1421.88660 0.0088 0.0674 21 22382.6
20 1348.78101 0.0074 0.0560 42 8347.31
30 1296.45154 0.0102 0.1040 62 8319.91
40 1250.58875 0.0042 0.0310 83 17757.2
44 1242.93384 0.0010 0.0099 91 2279.7
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 2056.09277 0.0000 0.0000 1 117558
10 1517.06726 0.0070 0.0647 21 32291.8
20 1423.51648 0.0083 0.0746 42 9415.51
30 1378.07751 0.0071 0.0732 62 7018.76
40 1342.96936 0.0071 0.0682 82 4590.96
50 1320.65015 0.0055 0.0397 102 4154.11
55 1310.84155 0.0011 0.0090 113 3026.39
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1538.44360 0.0000 0.0000 1 86461.7
10 1391.32300 0.0040 0.0414 21 6039.96
20 1366.57336 0.0031 0.0378 41 4097.99
30 1345.91638 0.0029 0.0401 61 4354.32
40 1330.01282 0.0042 0.0412 81 2995.74
50 1318.02234 0.0035 0.0254 101 2082.73
56 1312.76880 0.0006 0.0049 114 970.94
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1327.18799 0.0000 0.0000 1 7031.05
3 1321.75269 0.0010 0.0093 7 1613.73
# Molecular dynamics simulation at 150.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 1321.75269 0.0000 0.0000 541.07135 149.49902
10 1639.34216 0.0155 0.0434 313.90536 86.73264
20 1716.74365 0.0185 0.0492 446.96152 123.49630
30 1785.73901 0.0191 0.0528 471.06375 130.15579
40 1776.17834 0.0207 0.0628 556.11108 153.65453
50 1790.61011 0.0200 0.0585 518.42645 143.24219
# Molecular dynamics simulation at 400.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 1790.61011 0.0000 0.0000 542.88458 150.00002
10 1787.50635 0.0209 0.0592 567.97931 156.93375
20 2174.14429 0.0287 0.0861 1072.67017 296.38077
30 2395.12427 0.0317 0.0988 1319.25830 364.51352
40 2423.27710 0.0313 0.0993 1291.80798 356.92896
50 2487.77490 0.0334 0.1021 1473.24109 407.05927
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 2487.77490 0.0000 0.0000 1447.69226 400.00006
10 2503.91724 0.0323 0.0940 1370.14966 378.57489
20 3419.41431 0.0458 0.1606 2790.24829 770.95081
30 3831.10278 0.0499 0.1580 3302.19922 912.40381
40 4119.25439 0.0495 0.1518 3208.19775 886.43103
50 4251.06250 0.0520 0.1653 3520.17456 972.63080
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 4251.06250 0.0000 0.0000 3619.22949 999.99988
10 4287.82617 0.0516 0.1503 3474.67700 960.05975
20 4393.29541 0.0519 0.1509 3472.41406 959.43445
30 4379.95947 0.0509 0.1456 3384.92188 935.26019
40 4521.58887 0.0509 0.1811 3332.61084 920.80658
50 4490.72266 0.0512 0.1534 3401.80103 939.92395
60 4386.54834 0.0516 0.1656 3433.63306 948.71924
70 4521.62939 0.0503 0.1194 3278.53125 905.86432
80 4377.33887 0.0508 0.1245 3348.72144 925.25800
90 4347.00146 0.0517 0.1470 3446.03833 952.14679
100 4429.99951 0.0514 0.1522 3395.35327 938.14246
110 4590.91406 0.0517 0.1334 3420.73828 945.15637
120 4608.78955 0.0515 0.1423 3459.35938 955.82745
130 4665.56104 0.0508 0.1457 3336.92334 921.99811
140 4560.30615 0.0511 0.1403 3392.22778 937.27887
150 4639.65137 0.0516 0.1333 3439.33618 950.29498
160 4502.85645 0.0527 0.1296 3554.35938 982.07611
170 4600.39551 0.0519 0.1536 3473.85278 959.83197
180 4508.13086 0.0522 0.1367 3499.54565 966.93097
190 4590.07275 0.0518 0.1341 3448.47266 952.81940
200 4603.86279 0.0515 0.1510 3428.56494 947.31891
210 4728.96973 0.0520 0.1399 3501.72827 967.53406
220 4767.77930 0.0520 0.1329 3529.41992 975.18530
230 4623.76270 0.0531 0.1436 3616.85571 999.34399
240 4590.08398 0.0535 0.1511 3668.69360 1013.66687
250 4706.85596 0.0524 0.1357 3519.79028 972.52460
260 4632.34424 0.0533 0.1555 3658.70776 1010.90778
270 4685.91895 0.0524 0.1365 3548.13013 980.35498
280 4643.68555 0.0529 0.1351 3581.25146 989.50647
290 4578.52539 0.0528 0.1260 3596.60840 993.74957
300 4682.65234 0.0532 0.1263 3603.98657 995.78821
# Molecular dynamics simulation at 800.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 4682.65234 0.0000 0.0000 3619.22803 999.99945
10 4607.81494 0.0531 0.1482 3613.95117 998.54144
20 4799.50928 0.0516 0.1297 3427.21655 946.94629
30 4831.77832 0.0518 0.1314 3481.91064 962.05841
40 4595.21387 0.0527 0.1239 3597.86768 994.09753
50 4667.59521 0.0525 0.1383 3560.64990 983.81421
60 4736.98779 0.0518 0.1466 3500.88403 967.30078
70 4738.59033 0.0522 0.1520 3504.43481 968.28186
80 4701.70508 0.0526 0.1420 3569.14014 986.16010
90 4757.61865 0.0523 0.1431 3555.70264 982.44727
100 4702.42920 0.0527 0.1225 3551.87451 981.38953
110 4414.00439 0.0496 0.1356 3186.82300 880.52515
120 4381.76514 0.0501 0.1287 3217.11719 888.89545
130 4331.88037 0.0503 0.1301 3255.58423 899.52399
140 4360.58496 0.0495 0.1484 3161.50146 873.52875
150 4393.18799 0.0498 0.1382 3214.33813 888.12762
160 4327.45801 0.0503 0.1323 3238.37646 894.76947
170 4414.28906 0.0495 0.1302 3144.03735 868.70337
180 4380.16650 0.0501 0.1303 3245.58398 896.76093
190 4460.45020 0.0499 0.1423 3184.59399 879.90924
200 4362.83789 0.0505 0.1563 3294.46167 910.26587
210 4212.18652 0.0485 0.1542 3048.51562 842.31055
220 4143.75195 0.0484 0.1247 3034.62134 838.47156
230 4232.72314 0.0488 0.1267 3053.95264 843.81281
240 4108.34131 0.0493 0.1361 3096.97339 855.69952
250 4216.66357 0.0485 0.1319 3029.58105 837.07892
260 4201.42480 0.0485 0.1237 3015.22998 833.11365
270 4120.44580 0.0491 0.1324 3101.81787 857.03809
280 4136.71240 0.0492 0.1367 3129.71533 864.74615
290 4077.18115 0.0495 0.1407 3148.73291 870.00079
300 4067.43970 0.0493 0.1295 3134.02100 865.93585
# Molecular dynamics simulation at 500.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 4067.43970 0.0000 0.0000 2895.38428 800.00006
10 4075.44385 0.0479 0.1272 2950.18945 815.14282
20 4064.00342 0.0473 0.1243 2892.94800 799.32690
30 4029.95898 0.0481 0.1373 2980.52979 823.52594
40 4062.93652 0.0476 0.1294 2878.80615 795.41949
50 4044.55005 0.0480 0.1327 2970.58228 820.77740
60 4074.86230 0.0478 0.1419 2941.11035 812.63428
70 4023.96802 0.0488 0.1298 3035.51929 838.71960
80 4046.77075 0.0478 0.1310 2955.23608 816.53723
90 4034.16089 0.0484 0.1187 3003.29907 829.81714
100 3946.68286 0.0487 0.1316 3038.23853 839.47095
110 3479.40381 0.0424 0.1097 2314.98120 639.63361
120 3446.21216 0.0423 0.1084 2306.22241 637.21356
130 3495.53052 0.0422 0.1267 2300.22290 635.55585
140 3415.42993 0.0424 0.1135 2335.42871 645.28333
150 3449.56201 0.0426 0.1081 2355.83154 650.92065
160 3452.27393 0.0419 0.1331 2279.56641 629.84845
170 3461.69214 0.0427 0.1163 2344.23291 647.71594
180 3407.08545 0.0426 0.1021 2338.77515 646.20795
190 3463.40723 0.0422 0.1289 2308.07129 637.72443
200 3405.66699 0.0425 0.1163 2317.88086 640.43481
210 3165.34155 0.0408 0.0973 2118.51758 585.35034
220 3133.55054 0.0408 0.1123 2131.95386 589.06281
230 3158.64844 0.0405 0.1172 2099.87427 580.19916
240 3176.17676 0.0404 0.1211 2111.40625 583.38550
250 3113.04468 0.0409 0.1081 2159.79370 596.75500
260 3146.18433 0.0406 0.1055 2113.84570 584.05951
270 3140.25220 0.0405 0.1383 2125.92139 587.39606
280 3217.07104 0.0404 0.1100 2092.36475 578.12427
290 3226.04810 0.0400 0.1053 2065.16064 570.60773
300 3100.26245 0.0408 0.1142 2152.29688 594.68365
# Molecular dynamics simulation at 300.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 3100.26245 0.0000 0.0000 1809.61475 499.99994
10 3031.61890 0.0387 0.1044 1931.89246 533.78546
20 3007.26367 0.0384 0.0954 1895.71216 523.78882
30 2955.52148 0.0389 0.1128 1960.67090 541.73700
40 2953.66016 0.0389 0.1099 1953.46228 539.74524
50 2923.46924 0.0390 0.1039 1968.31213 543.84833
60 2980.93774 0.0388 0.1117 1950.96545 539.05536
70 2958.78906 0.0392 0.1082 1964.52917 542.80310
80 3061.72412 0.0384 0.1015 1892.52087 522.90704
90 3040.37036 0.0383 0.0971 1895.04443 523.60431
100 2922.84863 0.0388 0.1293 1970.65173 544.49475
110 2607.69775 0.0338 0.1001 1463.65295 404.41003
120 2574.56909 0.0333 0.0898 1425.59875 393.89560
130 2618.65088 0.0339 0.1020 1496.15308 413.38989
140 2557.30371 0.0337 0.0792 1453.66589 401.65060
150 2541.49561 0.0342 0.0904 1498.87939 414.14316
160 2518.82007 0.0347 0.0909 1531.42358 423.13519
170 2559.92529 0.0343 0.0872 1504.45471 415.68362
180 2512.36450 0.0349 0.0830 1564.52588 432.28140
190 2561.14941 0.0339 0.0821 1484.20349 410.08820
200 2546.61060 0.0345 0.0878 1521.70752 420.45062
210 2370.59009 0.0313 0.0862 1272.58496 351.61758
220 2350.94141 0.0314 0.0892 1264.40881 349.35852
230 2320.36206 0.0320 0.0780 1300.60864 359.36060
240 2312.43066 0.0319 0.0746 1299.67041 359.10135
250 2335.43750 0.0318 0.0837 1293.90576 357.50858
260 2314.94336 0.0318 0.0791 1308.55823 361.55707
270 2335.61670 0.0317 0.0915 1285.49426 355.18445
280 2372.26611 0.0315 0.0809 1274.77026 352.22141
290 2331.43359 0.0315 0.0883 1288.42163 355.99329
300 2373.07886 0.0309 0.0869 1233.63367 340.85529
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 2373.07886 0.0000 0.0000 1 1.86215e+06
10 1336.36316 0.0103 0.0425 21 28610.9
20 1237.54126 0.0038 0.0142 41 6398.01
30 1192.54565 0.0057 0.0239 61 6499.1
40 1166.42810 0.0049 0.0216 81 5720.97
50 1147.62317 0.0057 0.0268 101 3145.17
60 1133.08618 0.0063 0.0330 121 2656.5
70 1124.15527 0.0028 0.0146 141 1324.06
73 1122.21008 0.0016 0.0089 147 732.481