Документ взят из кэша поисковой машины. Адрес оригинального документа : http://kodomo.fbb.msu.ru/~blackdaffodil/term6/Practice9/seq.D00000003 Дата изменения: Tue Apr 30 00:00:19 2013 Дата индексирования: Fri Feb 28 07:05:10 2014 Кодировка:

# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 100810.54688 0.0000 0.0000 1 4.1637e+06
10 2810.01147 0.0831 1.4357 21 20014.5
20 1426.41370 0.0666 1.2088 41 21638
30 1220.36230 0.0142 0.2579 61 2265.52
40 1032.62012 0.0064 0.3684 81 1817.12
50 755.54236 0.0416 0.9834 101 3731.62
60 623.65216 0.0043 0.1619 121 311.985
70 537.68768 0.0077 0.3369 141 414.328
80 454.52298 0.0324 0.5644 161 2507.86
90 284.80042 0.1103 1.8894 181 1085.78
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1921.81238 0.0000 0.0000 1 49738.6
10 1561.98743 0.0102 0.1867 21 30575.8
20 1338.62366 0.0155 0.2649 41 16185.4
30 1125.33533 0.0178 0.2773 61 21235.4
40 928.82855 0.0272 0.5196 81 21261.8
50 726.25824 0.0225 0.3924 101 13690.2
60 602.89038 0.0036 0.0437 122 5114.84
70 547.48035 0.0078 0.1061 142 4411.04
80 494.92969 0.0088 0.1206 162 3942.58
90 441.43289 0.0133 0.1969 182 4741.19
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 2093.06372 0.0000 0.0000 1 92097
10 1966.32910 0.0055 0.0672 21 46860.8
20 1844.49988 0.0086 0.0959 41 45078
30 1721.63330 0.0113 0.1189 61 53195.6
40 1600.60474 0.0170 0.1744 82 114242
50 1521.35583 0.0054 0.0478 103 29105
60 1449.32532 0.0084 0.0863 123 27588
70 1377.04932 0.0010 0.0130 144 11451.6
80 1342.03674 0.0027 0.0281 164 15474.9
90 1307.75610 0.0056 0.0465 184 20402.4
99 1259.50403 0.0108 0.0844 201 30742.3
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 2924.09985 0.0000 0.0000 1 91908.3
10 2855.13989 0.0037 0.0437 21 50443.4
20 2778.05981 0.0051 0.0419 41 61493.9
30 2703.93945 0.0048 0.0370 61 56971.6
40 2526.65210 0.0103 0.0951 81 117980
50 2361.19946 0.0164 0.1336 101 144207
60 2160.91187 0.0156 0.1077 121 133479
70 2018.40588 0.0124 0.0941 141 111450
80 1899.93860 0.0090 0.0578 161 81189.4
90 1800.82373 0.0080 0.0509 181 70800.8
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1903.60498 0.0000 0.0000 1 68041.9
4 1889.38635 0.0009 0.0081 9 32648.5
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 4215.60742 0.0000 0.0000 1 38873.9
1 4213.74268 0.0003 0.0051 3 17531.7
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 6268.96094 0.0000 0.0000 1 35058.5
10 6033.14014 0.0109 0.1235 21 254880
20 5742.75000 0.0125 0.1360 41 250842
30 5506.19238 0.0130 0.0935 61 206438
40 5297.19629 0.0131 0.0989 81 201821
50 5083.67090 0.0140 0.0998 101 197672
60 4875.42529 0.0136 0.0889 121 148966
70 4692.49414 0.0147 0.0977 142 167640
80 4497.37646 0.0184 0.1160 163 148731
90 4274.76709 0.0297 0.1729 183 155810
99 4097.06201 0.0208 0.1186 201 133822
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 5151.82666 0.0000 0.0000 1 424323
10 4532.95264 0.0073 0.0811 21 358903
20 4293.43701 0.0043 0.0357 42 131879
30 4162.33350 0.0046 0.0244 62 74380.5
34 4124.27441 0.0010 0.0093 71 30927.6
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 19602.57812 0.0000 0.0000 1 1.80726e+06
10 15972.57715 0.0116 0.3201 21 1.56545e+06
20 14549.47266 0.0097 0.1565 42 839365
30 13035.98535 0.0238 0.4087 62 1.91448e+06
40 11621.64258 0.0162 0.1989 82 830300
50 10442.58984 0.0168 0.2522 102 860045
60 9519.60938 0.0186 0.2192 122 550653
70 8847.80762 0.0136 0.1069 142 488923
80 8230.45020 0.0219 0.1866 162 571159
90 7568.40918 0.0237 0.1785 182 553593
99 7234.25879 0.0025 0.0234 201 215162
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 26958.70312 0.0000 0.0000 1 2.03818e+07
10 12806.83887 0.0086 0.1388 21 1.62944e+06
20 10823.42480 0.0099 0.1748 41 1.21393e+06
30 9882.02148 0.0110 0.1159 61 494752
40 9249.32227 0.0152 0.1428 81 522726
50 8623.42383 0.0260 0.2013 102 1.27396e+06
60 8313.01562 0.0040 0.0346 123 191314
70 8041.87207 0.0080 0.0650 143 210054
80 7570.28662 0.0195 0.1464 163 485778
90 6896.99561 0.0211 0.1408 183 594573
99 6225.22656 0.0231 0.1590 201 471493
# Molecular dynamics simulation at 150.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 6225.22656 0.0000 0.0000 601.29993 152.80882
10 35533.55078 0.0410 0.6755 16285.72168 4138.70361
20 37101.73438 0.0389 0.6755 16981.19531 4315.44482
30 36394.12109 0.0344 0.6755 16615.74219 4222.57178
40 37501.16016 0.0322 0.6755 16954.78320 4308.73242
50 36575.67969 0.0306 0.6755 16699.57422 4243.87598
# Molecular dynamics simulation at 400.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 36575.67969 0.0000 0.0000 590.24701 149.99994
10 37215.51172 0.0299 0.6755 16878.61719 4289.37646
20 36449.40234 0.0299 0.6755 16746.08789 4255.69678
30 36355.25391 0.0296 0.6755 16880.67188 4289.89844
40 36270.15625 0.0290 0.6755 16628.83203 4225.89844
50 36324.46875 0.0290 0.6755 17040.23047 4330.44727
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 36324.46875 0.0000 0.0000 1573.99170 399.99976
10 35713.91797 0.0285 0.6755 16759.47461 4259.09863
20 36251.41406 0.0295 0.6755 17051.93555 4333.42188
30 35329.68359 0.0294 0.6755 16760.78320 4259.43115
40 36004.71875 0.0294 0.6755 16931.76953 4302.88428
50 34989.13281 0.0289 0.6755 16667.22656 4235.65576
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 34989.13281 0.0000 0.0000 3934.97852 999.99921
10 35513.78906 0.0288 0.6755 16873.47461 4288.06934
20 34966.57422 0.0318 0.6755 16864.71875 4285.84424
30 35065.59375 0.0346 0.6755 17175.22070 4364.75244
40 34860.46875 0.0372 0.6755 17530.06836 4454.93018
50 34512.46094 0.0394 0.6755 17806.95508 4525.29590
60 34134.17969 0.0411 0.6755 17864.78711 4539.99268
70 33977.62500 0.0427 0.6755 18214.77344 4628.93506
80 33593.07031 0.0439 0.6755 18239.30469 4635.16895
90 33528.71094 0.0449 0.6755 18486.57227 4698.00732
100 33397.38281 0.0455 0.6755 18467.48047 4693.15527
110 33409.64453 0.0341 0.6755 17039.07812 4330.15430
120 33139.09375 0.0349 0.6755 16989.34961 4317.51709
130 33069.30078 0.0357 0.6755 16953.71680 4308.46143
140 33119.40234 0.0364 0.6755 16891.82227 4292.73242
150 33101.76172 0.0373 0.6755 17129.25977 4353.07227
160 32934.92969 0.0378 0.6755 17019.74023 4325.24023
170 32979.49609 0.0383 0.6755 17204.97461 4372.31396
180 32831.30469 0.0386 0.6755 17044.84766 4331.62061
190 33071.68359 0.0390 0.6755 17252.06836 4384.28174
200 32941.69922 0.0394 0.6755 17205.27930 4372.39111
210 33228.07812 0.0320 0.6755 17056.60352 4334.60840
220 32787.42188 0.0325 0.6755 16943.52930 4305.87256
230 32682.08594 0.0331 0.6755 16900.63867 4294.97266
240 32675.18164 0.0332 0.6755 16734.85352 4252.84180
250 32652.95898 0.0338 0.6755 16985.62500 4316.57031
260 32577.31836 0.0342 0.6755 16844.54492 4280.71777
270 32717.25195 0.0346 0.6755 17118.88281 4350.43555
280 32486.01367 0.0349 0.6755 16895.25195 4293.60400
290 32567.14453 0.0350 0.6755 16976.90430 4314.35400
300 32523.06055 0.0352 0.6755 16818.86719 4274.19189
# Molecular dynamics simulation at 800.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 32523.06055 0.0000 0.0000 3934.97852 999.99921
10 32803.23047 0.0301 0.6755 16972.53125 4313.24268
20 32488.43945 0.0308 0.6755 16857.52734 4284.01660
30 32452.58984 0.0310 0.6755 16763.49609 4260.12061
40 32414.81445 0.0311 0.6755 16587.44727 4215.38135
50 32452.90234 0.0316 0.6755 16864.09766 4285.68652
60 32435.54492 0.0317 0.6755 16728.92969 4251.33643
70 32559.75000 0.0321 0.6755 17018.37109 4324.89209
80 32319.91211 0.0321 0.6755 16723.39648 4249.93018
90 32435.15820 0.0321 0.6755 16767.09180 4261.03418
100 32437.90625 0.0322 0.6755 16611.98633 4221.61719
110 32709.23438 0.0284 0.6755 16932.13281 4302.97656
120 32408.52539 0.0289 0.6755 16814.49805 4273.08154
130 32398.23242 0.0292 0.6755 16684.25586 4239.98340
140 32244.19727 0.0292 0.6755 16490.36133 4190.70850
150 32398.01172 0.0293 0.6755 16758.37891 4258.82031
160 32392.34570 0.0295 0.6755 16661.27734 4234.14355
170 32441.10352 0.0296 0.6755 16907.20117 4296.64062
180 32271.93555 0.0295 0.6755 16631.91992 4226.68311
190 32349.24609 0.0295 0.6755 16665.40234 4235.19189
200 32394.86133 0.0293 0.6755 16491.75586 4191.06299
210 32713.25195 0.0271 0.6755 16914.84570 4298.58301
220 32358.90430 0.0274 0.6755 16792.45312 4267.47949
230 32343.85547 0.0275 0.6755 16641.88477 4229.21533
240 32218.32422 0.0273 0.6755 16434.67383 4176.55664
250 32399.08594 0.0275 0.6755 16730.53906 4251.74512
260 32333.91016 0.0277 0.6755 16614.41016 4222.23340
270 32403.83008 0.0279 0.6755 16864.70898 4285.84180
280 32270.50586 0.0276 0.6755 16589.36719 4215.86914
290 32307.44141 0.0277 0.6755 16609.72852 4221.04346
300 32391.36133 0.0276 0.6755 16465.81055 4184.46973
# Molecular dynamics simulation at 500.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 32391.36133 0.0000 0.0000 3147.98462 799.99982
10 32670.03711 0.0261 0.6755 16893.22070 4293.08740
20 32334.73438 0.0262 0.6755 16747.51367 4256.05908
30 32356.87305 0.0264 0.6755 16649.05078 4231.03662
40 32120.93555 0.0263 0.6755 16407.72070 4169.70703
50 32390.67188 0.0264 0.6755 16692.97070 4242.19775
60 32355.20703 0.0266 0.6755 16588.77930 4215.71973
70 32367.18945 0.0266 0.6755 16859.44336 4284.50391
80 32235.23828 0.0265 0.6755 16596.45312 4217.66992
90 32287.66797 0.0265 0.6755 16576.31445 4212.55176
100 32357.35938 0.0262 0.6755 16402.34180 4168.34033
110 32780.95703 0.0253 0.6755 16918.80469 4299.58936
120 32312.37305 0.0254 0.6755 16757.68359 4258.64355
130 32381.92969 0.0255 0.6755 16628.91406 4225.91895
140 32130.68164 0.0255 0.6755 16389.87109 4165.17090
150 32466.30469 0.0255 0.6755 16698.55469 4243.61719
160 32357.47266 0.0257 0.6755 16617.23633 4222.95166
170 32358.19922 0.0257 0.6755 16830.91797 4277.25439
180 32256.28320 0.0257 0.6755 16563.19141 4209.21680
190 32307.58594 0.0255 0.6755 16571.41211 4211.30615
200 32435.66211 0.0252 0.6755 16432.97656 4176.12549
210 32795.83203 0.0249 0.6755 16921.03125 4300.15527
220 32328.64062 0.0249 0.6755 16737.13867 4253.42236
230 32443.15234 0.0251 0.6755 16648.71289 4230.95068
240 32117.04688 0.0249 0.6755 16386.83203 4164.39844
250 32525.38281 0.0250 0.6755 16704.20898 4245.05371
260 32372.29102 0.0252 0.6755 16629.36914 4226.03467
270 32351.17578 0.0252 0.6755 16814.53906 4273.09229
280 32257.53711 0.0251 0.6755 16571.60156 4211.35449
290 32334.73242 0.0249 0.6755 16580.27930 4213.55957
300 32440.19727 0.0246 0.6755 16443.50586 4178.80127
# Molecular dynamics simulation at 300.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 32440.19727 0.0000 0.0000 1967.49097 500.00003
10 32823.38672 0.0246 0.6755 16947.85938 4306.97314
20 32350.01758 0.0246 0.6755 16746.64844 4255.83887
30 32441.42969 0.0248 0.6755 16662.17773 4234.37256
40 32104.21875 0.0247 0.6755 16382.46973 4163.29004
50 32568.00977 0.0247 0.6755 16712.34570 4247.12158
60 32393.41211 0.0248 0.6755 16641.90039 4229.21924
70 32346.02734 0.0249 0.6755 16818.62891 4274.13135
80 32257.86523 0.0248 0.6755 16575.99609 4212.47119
90 32367.66797 0.0246 0.6755 16579.31055 4213.31348
100 32447.54102 0.0243 0.6755 16436.21094 4176.94727
110 32920.85156 0.0244 0.6755 16979.41406 4314.99219
120 32362.92773 0.0244 0.6755 16743.94727 4255.15283
130 32464.85156 0.0246 0.6755 16672.13086 4236.90186
140 32128.77148 0.0245 0.6755 16394.17969 4166.26611
150 32613.78516 0.0244 0.6755 16725.14648 4250.37500
160 32374.23242 0.0246 0.6755 16659.05078 4233.57764
170 32351.80469 0.0247 0.6755 16804.94727 4270.65479
180 32296.33594 0.0246 0.6755 16588.63086 4215.68213
190 32376.34180 0.0244 0.6755 16592.68945 4216.71338
200 32473.16406 0.0240 0.6755 16467.16992 4184.81494
210 32937.41797 0.0244 0.6755 16988.52148 4317.30664
220 32383.92578 0.0244 0.6755 16753.99609 4257.70654
230 32462.79102 0.0246 0.6755 16695.03320 4242.72217
240 32115.45117 0.0245 0.6755 16392.39648 4165.81299
250 32647.85352 0.0243 0.6755 16736.28906 4253.20654
260 32388.17383 0.0246 0.6755 16664.01562 4234.83936
270 32370.52148 0.0245 0.6755 16814.93555 4273.19287
280 32300.47070 0.0246 0.6755 16605.98047 4220.09082
290 32380.97852 0.0244 0.6755 16589.31836 4215.85645
300 32478.01758 0.0238 0.6755 16473.15430 4186.33594
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 32478.01758 0.0000 0.0000 1 9.20446e+08
10 1079.82825 0.0007 0.0343 21 17224.7
13 1076.09082 0.0004 0.0091 27 6641.13