Документ взят из кэша поисковой машины. Адрес оригинального документа : http://kodomo.cmm.msu.ru/~blackdaffodil/term6/Practice9/seq.D00000001 Дата изменения: Mon Apr 29 23:59:51 2013 Дата индексирования: Fri Feb 28 16:18:42 2014 Кодировка:

# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 107068.13281 0.0000 0.0000 1 4.5561e+06
10 2904.73755 0.1309 2.5680 21 23432.1
20 1928.50061 0.0309 0.6154 41 14705.2
30 1247.77271 0.1627 4.1404 61 33476.7
40 847.14709 0.0192 0.3653 81 2087.45
50 679.21283 0.0261 0.4884 101 1599.49
60 544.70428 0.0094 0.1461 121 761.304
70 490.75891 0.0067 0.0894 141 918.696
80 448.73297 0.0193 0.3068 161 1099.83
90 415.62772 0.0040 0.1173 181 212.597
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 2331.92456 0.0000 0.0000 1 58242.2
10 1971.12390 0.0071 0.1169 21 18667.5
20 1703.19653 0.0238 0.3651 41 27537.3
30 1432.04102 0.0125 0.1983 61 45449.9
40 1083.95801 0.0259 0.3380 81 26003.8
50 770.76044 0.0302 0.3934 101 16604.7
60 678.22424 0.0014 0.0433 121 1650.95
70 627.49255 0.0025 0.0418 142 2215.33
80 567.93292 0.0096 0.1235 163 2934.39
90 511.87619 0.0138 0.2044 183 6216.48
99 473.47260 0.0048 0.0488 201 4002.85
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 2521.75488 0.0000 0.0000 1 100282
10 2458.84546 0.0003 0.0178 21 6518.17
20 2355.13696 0.0049 0.0408 41 48609.1
27 2324.29199 0.0003 0.0084 55 3489.24
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 5133.50586 0.0000 0.0000 1 16081.1
1 5131.86279 0.0004 0.0094 3 31599.3
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 5468.87598 0.0000 0.0000 1 37845.4
2 5461.34668 0.0008 0.0082 5 24731.8
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 7906.56152 0.0000 0.0000 1 32844
10 7723.24463 0.0039 0.0363 21 97229.4
20 7220.06396 0.0022 0.0290 41 186449
27 7106.25439 0.0002 0.0086 56 15483.7
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 9353.83789 0.0000 0.0000 1 32494.7
10 9226.89062 0.0004 0.0176 21 28130.5
20 9064.33984 0.0011 0.0300 41 84582.7
30 8983.41992 0.0006 0.0160 61 40735.1
40 8881.28711 0.0023 0.0481 81 179651
50 8546.97559 0.0201 0.2990 101 839332
60 7673.26074 0.0162 0.1429 121 531025
70 7115.30518 0.0177 0.1708 141 435178
80 6678.26807 0.0137 0.1129 161 320951
90 6331.26660 0.0163 0.1001 181 437757
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 7455.24512 0.0000 0.0000 1 258213
10 6783.02832 0.0100 0.1018 21 554537
20 6408.46973 0.0116 0.1611 41 364642
30 6170.83740 0.0078 0.0829 61 177372
40 5964.09961 0.0097 0.0637 81 203870
50 5805.08838 0.0027 0.0276 102 92582.5
60 5701.79004 0.0056 0.0644 122 104206
70 5620.81787 0.0031 0.0287 143 46582.8
80 5547.04346 0.0064 0.0382 163 71184.9
90 5335.55615 0.0189 0.1264 183 235152
99 5051.90234 0.0258 0.1908 201 272801
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 22212.21875 0.0000 0.0000 1 1.5154e+06
10 18814.85547 0.0167 0.4219 21 2.07099e+06
20 16253.05176 0.0164 0.2919 41 1.63537e+06
30 14274.14648 0.0168 0.3047 61 1.26255e+06
40 13052.89062 0.0131 0.1536 81 877706
50 12012.26953 0.0158 0.1879 101 792895
60 11026.40234 0.0188 0.1957 121 803141
70 10018.00684 0.0298 0.3167 141 937175
80 9158.63965 0.0088 0.0774 162 547923
90 8452.98145 0.0193 0.1573 182 674042
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 21240.23438 0.0000 0.0000 1 1.4715e+07
10 12019.13086 0.0090 0.1660 21 1.14814e+06
20 11090.38965 0.0099 0.1357 41 601586
30 9642.14062 0.0096 0.2044 61 767494
40 9154.33496 0.0105 0.1155 82 519463
50 8486.48828 0.0151 0.1162 102 547023
60 7897.93652 0.0174 0.1544 122 515757
70 7335.20508 0.0152 0.1127 142 491391
80 6796.11719 0.0257 0.1858 162 379263
90 6146.99561 0.0230 0.1685 182 508642
# Molecular dynamics simulation at 150.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 5590.18994 0.0000 0.0000 612.34485 155.61568
10 33187.21875 0.0412 0.6755 16655.34766 4232.63672
20 32691.76953 0.0382 0.6755 16763.56641 4260.13867
30 32834.81250 0.0343 0.6755 16702.39258 4244.59229
40 32676.40625 0.0318 0.6755 16726.63086 4250.75195
50 32865.54688 0.0304 0.6755 16706.62695 4245.66846
# Molecular dynamics simulation at 400.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 32865.54688 0.0000 0.0000 590.24713 149.99997
10 32599.72656 0.0296 0.6755 16632.36523 4226.79639
20 32670.07227 0.0298 0.6755 16734.80664 4252.82959
30 32088.22070 0.0293 0.6755 16460.36914 4183.08691
40 32227.19336 0.0291 0.6755 16670.29492 4236.43555
50 32022.84766 0.0286 0.6755 16624.22656 4224.72803
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 32022.84766 0.0000 0.0000 1573.99194 399.99982
10 32201.88867 0.0284 0.6755 16685.47461 4240.29297
20 31652.04297 0.0290 0.6755 16399.18945 4167.53906
30 32019.75586 0.0293 0.6755 16826.25781 4276.07031
40 31504.94727 0.0288 0.6755 16523.97070 4199.25000
50 31921.94336 0.0286 0.6755 16708.55664 4246.15869
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 31921.94336 0.0000 0.0000 3934.97974 999.99951
10 31403.14258 0.0282 0.6755 16491.79688 4191.07324
20 31583.37500 0.0312 0.6755 16697.66797 4243.39160
30 30958.16797 0.0338 0.6755 16805.96094 4270.91211
40 31131.71875 0.0362 0.6755 17146.96094 4357.57080
50 30616.87305 0.0381 0.6755 17234.78711 4379.89014
60 30671.23242 0.0398 0.6755 17390.31445 4419.41455
70 30475.33984 0.0413 0.6755 17801.58398 4523.93066
80 30379.78711 0.0423 0.6755 17834.08008 4532.18896
90 30219.43164 0.0434 0.6755 18097.75586 4599.19727
100 29918.82227 0.0442 0.6755 18062.88672 4590.33594
110 29821.37305 0.0336 0.6755 16956.43750 4309.15283
120 29989.21289 0.0345 0.6755 16757.21484 4258.52441
130 29752.27344 0.0356 0.6755 17009.44727 4322.62451
140 30156.86328 0.0366 0.6755 17188.11523 4368.02930
150 29254.07422 0.0370 0.6755 16952.67188 4308.19580
160 29703.25391 0.0374 0.6755 16975.66992 4314.04053
170 29875.28906 0.0379 0.6755 17257.71680 4385.71729
180 29485.82227 0.0381 0.6755 17140.36719 4355.89502
190 29366.61914 0.0386 0.6755 17150.38281 4358.44043
200 29738.51953 0.0387 0.6755 17110.36328 4348.27002
210 29640.66602 0.0312 0.6755 16708.16406 4246.05908
220 29322.28906 0.0317 0.6755 16598.11133 4218.09131
230 29172.36914 0.0320 0.6755 16510.60742 4195.85400
240 29706.68750 0.0324 0.6755 16824.90820 4275.72754
250 29275.07812 0.0328 0.6755 16663.89258 4234.80811
260 29420.96680 0.0329 0.6755 16518.48047 4197.85449
270 29528.84375 0.0334 0.6755 16858.97070 4284.38379
280 29462.12695 0.0334 0.6755 16682.35742 4239.50098
290 29472.54688 0.0338 0.6755 16810.06836 4271.95605
300 29519.50391 0.0339 0.6755 16689.69336 4241.36523
# Molecular dynamics simulation at 800.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 29519.50391 0.0000 0.0000 3934.98096 999.99982
10 29260.89453 0.0291 0.6755 16487.72070 4190.03760
20 29240.52930 0.0295 0.6755 16446.07031 4179.45312
30 29304.14844 0.0299 0.6755 16492.22852 4191.18311
40 29658.17578 0.0302 0.6755 16564.18555 4209.46973
50 29064.22070 0.0305 0.6755 16486.30078 4189.67676
60 29480.02734 0.0306 0.6755 16487.19922 4189.90527
70 29592.31250 0.0309 0.6755 16723.81055 4250.03516
80 29138.65430 0.0306 0.6755 16481.39453 4188.42969
90 29209.56445 0.0308 0.6755 16575.64062 4212.38086
100 29604.41797 0.0309 0.6755 16526.23633 4199.82568
110 29254.90234 0.0273 0.6755 16414.51367 4171.43359
120 29045.47266 0.0278 0.6755 16455.14062 4181.75781
130 28987.92578 0.0281 0.6755 16384.06641 4163.69580
140 29528.51172 0.0284 0.6755 16533.14453 4201.58105
150 28961.00000 0.0285 0.6755 16384.38867 4163.77783
160 29361.65625 0.0284 0.6755 16419.93750 4172.81201
170 29489.65039 0.0286 0.6755 16683.94922 4239.90527
180 29200.38867 0.0284 0.6755 16444.74219 4179.11523
190 29045.14844 0.0285 0.6755 16444.32031 4179.00830
200 29572.75195 0.0286 0.6755 16502.53711 4193.80273
210 29345.40234 0.0261 0.6755 16463.66602 4183.92432
220 29127.33203 0.0264 0.6755 16388.35156 4164.78467
230 28903.28516 0.0265 0.6755 16241.29004 4127.41211
240 29489.44922 0.0270 0.6755 16536.20508 4202.35889
250 29020.16992 0.0270 0.6755 16417.22070 4172.12158
260 29292.96875 0.0269 0.6755 16308.25879 4144.43066
270 29295.26367 0.0271 0.6755 16580.31055 4213.56738
280 29347.85156 0.0270 0.6755 16434.56250 4176.52832
290 29352.89648 0.0271 0.6755 16562.25195 4208.97803
300 29175.59180 0.0269 0.6755 16456.58008 4182.12402
# Molecular dynamics simulation at 500.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 29175.59180 0.0000 0.0000 3147.98315 799.99945
10 29221.98633 0.0254 0.6755 16490.63281 4190.77783
20 29414.76562 0.0255 0.6755 16326.42871 4149.04834
30 29215.72070 0.0259 0.6755 16381.01562 4162.92041
40 29556.80469 0.0260 0.6755 16529.66602 4200.69727
50 28815.44336 0.0258 0.6755 16307.71094 4144.29150
60 29314.33203 0.0259 0.6755 16333.08398 4150.73975
70 29401.39648 0.0261 0.6755 16572.35352 4211.54541
80 29226.95117 0.0260 0.6755 16412.00391 4170.79541
90 29118.45703 0.0261 0.6755 16482.84180 4188.79785
100 29396.96680 0.0259 0.6755 16428.72266 4175.04443
110 29205.84766 0.0248 0.6755 16527.14648 4200.05664
120 29126.22656 0.0248 0.6755 16191.89551 4114.85938
130 28997.08984 0.0250 0.6755 16232.27344 4125.12061
140 29452.20312 0.0254 0.6755 16621.43555 4224.01855
150 28884.10352 0.0251 0.6755 16348.45215 4154.64502
160 29270.33594 0.0251 0.6755 16248.79785 4129.31982
170 29227.69336 0.0253 0.6755 16499.20703 4192.95654
180 29393.43750 0.0252 0.6755 16433.84570 4176.34619
190 29294.25977 0.0252 0.6755 16512.66992 4196.37793
200 29158.68750 0.0250 0.6755 16384.22266 4163.73535
210 29090.66992 0.0244 0.6755 16503.82031 4194.12891
220 29394.68359 0.0243 0.6755 16197.58203 4116.30420
230 29258.74414 0.0247 0.6755 16357.03223 4156.82568
240 29682.15820 0.0249 0.6755 16614.54688 4222.26807
250 28732.64062 0.0246 0.6755 16209.32520 4119.28857
260 29220.72461 0.0248 0.6755 16340.72363 4152.68115
270 29263.41992 0.0249 0.6755 16524.06250 4199.27295
280 29137.47656 0.0248 0.6755 16398.73242 4167.42285
290 28983.66602 0.0247 0.6755 16394.36719 4166.31348
300 29457.45117 0.0245 0.6755 16426.13867 4174.38770
# Molecular dynamics simulation at 300.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 29457.45117 0.0000 0.0000 1967.48975 499.99973
10 29212.30469 0.0241 0.6755 16431.86719 4175.84326
20 29012.99219 0.0242 0.6755 16296.64648 4141.47949
30 29003.87305 0.0244 0.6755 16234.54102 4125.69678
40 29493.70508 0.0247 0.6755 16604.01172 4219.59082
50 28875.69531 0.0244 0.6755 16321.30273 4147.74561
60 29290.40820 0.0245 0.6755 16296.66602 4141.48486
70 29156.71680 0.0246 0.6755 16479.75781 4188.01416
80 29353.60938 0.0245 0.6755 16384.21094 4163.73242
90 29191.93164 0.0244 0.6755 16436.64844 4177.05859
100 29286.35938 0.0241 0.6755 16409.49023 4170.15674
110 28913.12695 0.0240 0.6755 16487.40039 4189.95605
120 29294.18750 0.0240 0.6755 16301.16211 4142.62744
130 29079.19922 0.0243 0.6755 16414.44922 4171.41699
140 29446.41016 0.0244 0.6755 16524.23828 4199.31787
150 28724.98438 0.0242 0.6755 16254.43457 4130.75244
160 29227.26758 0.0243 0.6755 16287.95020 4139.26953
170 29391.77734 0.0244 0.6755 16526.80273 4199.96973
180 29111.36914 0.0243 0.6755 16426.56641 4174.49658
190 28910.13867 0.0241 0.6755 16387.93555 4164.67920
200 29556.23047 0.0238 0.6755 16426.24609 4174.41504
210 29076.19336 0.0238 0.6755 16458.68359 4182.65820
220 29134.62891 0.0239 0.6755 16342.99902 4153.25928
230 28808.95312 0.0240 0.6755 16219.71484 4121.92920
240 29364.41016 0.0243 0.6755 16594.49609 4217.17236
250 28804.75195 0.0240 0.6755 16333.09082 4150.74121
260 29242.04883 0.0241 0.6755 16247.46582 4128.98145
270 29183.58789 0.0242 0.6755 16465.40820 4184.36719
280 29261.22852 0.0242 0.6755 16385.54297 4164.07129
290 29214.25586 0.0240 0.6755 16491.85938 4191.08936
300 29307.75977 0.0236 0.6755 16409.29883 4170.10840
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 29307.75977 0.0000 0.0000 1 8.20649e+08
10 1152.07593 0.0006 0.0165 21 12733.4
15 1147.23071 0.0003 0.0053 31 2745.74