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using 8 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Reading data file ...
orthogonal box = (-60 -40 -40) to (60 40 40)
1 by 1 by 1 MPI processor grid
reading atoms ...
700 atoms
read_data CPU = 0.004 seconds
Reading airebo potential file CH.airebo with DATE: 2011-10-25
700 atoms in group carbon_atoms
10 atoms in group cnt_top
10 atoms in group cnt_bot
680 atoms in group cnt_mid
630 atoms in group rdel
Deleted 10 atoms, new total = 690
Resetting atom IDs ...
Last active /omp style is pair_style airebo/omp
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12.2
ghost atom cutoff = 12.2
binsize = 6.1, bins = 20 14 14
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair airebo/omp, perpetual
attributes: full, newton on, ghost, omp
pair build: full/bin/ghost/omp
stencil: full/ghost/bin/3d
bin: standard
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:533)
Last active /omp style is pair_style airebo/omp
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.0005
Per MPI rank memory allocation (min/avg/max) = 12.74 | 12.74 | 12.74 Mbytes
Step Temp TotEng v_Lcnt v_Fcnt
0 300 -4908.9675 55.472 12.37129
100 268.05507 -4907.7962 55.472 23.534758
200 250.12205 -4906.4788 55.472 6.428871
300 250.89416 -4904.9545 55.472 16.575865
400 271.89178 -4903.2615 55.472 15.465768
500 280.94536 -4901.6558 55.472 9.5016013
600 285.50468 -4900.1328 55.472 9.2370842
700 299.67483 -4898.7679 55.472 22.811526
800 301.77921 -4897.6696 55.472 7.5019181
900 312.02188 -4896.8873 55.472 15.124637
1000 314.70746 -4896.4962 55.472 13.960574
1100 305.24715 -4896.6002 55.472 8.6591703
1200 306.52387 -4897.1797 55.472 19.175032
1300 295.59805 -4898.0468 55.472 22.17418
1400 301.66393 -4898.7895 55.472 6.5480994
1500 293.52882 -4899.3814 55.472 21.474025
1600 283.20202 -4899.7409 55.472 23.366145
1700 301.59512 -4899.7567 55.472 11.388887
1800 291.93012 -4899.3891 55.472 16.990881
1900 296.98749 -4898.7184 55.472 14.2059
2000 308.9849 -4897.9578 55.472 7.0454208
2100 303.59675 -4897.4306 55.472 18.61547
2200 305.13825 -4897.1589 55.472 16.038784
2300 313.98321 -4897.162 55.472 11.184532
2400 296.61785 -4897.563 55.472 12.212756
2500 305.02771 -4898.5307 55.472 9.7746353
2600 295.57388 -4899.7337 55.472 14.487701
2700 292.99306 -4900.1956 55.472 13.473312
2800 306.56535 -4900.0954 55.472 15.148064
2900 281.06573 -4899.7411 55.472 16.624641
3000 293.45103 -4899.1796 55.472 12.891015
3100 303.00821 -4898.6293 55.472 15.679477
3200 308.52304 -4898.1722 55.472 22.169884
3300 306.77665 -4897.9426 55.472 13.857369
3400 311.0793 -4897.8672 55.472 19.564648
3500 304.98205 -4897.9831 55.472 13.218396
3600 307.9487 -4898.1234 55.472 16.201641
3700 297.79124 -4898.3059 55.472 12.231218
3800 300.84785 -4898.4179 55.472 17.953822
3900 302.37796 -4898.6365 55.472 11.969048
4000 307.96345 -4899.2776 55.472 18.519091
4100 279.91637 -4900.284 55.472 18.753101
4200 287.80466 -4900.761 55.472 12.011131
4300 278.24728 -4900.682 55.472 14.776498
4400 284.9216 -4900.0411 55.472 7.0887717
4500 303.64043 -4898.9911 55.472 9.5832492
4600 312.00624 -4898.2434 55.472 18.037631
4700 306.66146 -4897.8075 55.472 17.52287
4800 321.37122 -4897.58 55.472 9.0635522
4900 291.53947 -4897.7103 55.472 14.184725
5000 297.62352 -4897.9578 55.472 9.8220605
5100 310.69281 -4898.4268 55.472 14.165793
5200 299.94762 -4899.3423 55.472 21.794139
5300 289.98461 -4900.3017 55.472 9.1911918
5400 275.74388 -4900.8302 55.472 14.060666
5500 283.69556 -4900.6828 55.472 12.501321
5600 293.99128 -4899.9464 55.472 11.014366
5700 298.63581 -4899.0949 55.472 8.6694358
5800 301.47834 -4898.7416 55.472 13.172481
5900 288.325 -4898.5382 55.472 13.443975
6000 302.91147 -4898.3705 55.472 21.029756
6100 304.8604 -4898.1309 55.472 10.241851
6200 315.66257 -4897.8852 55.472 17.279124
6300 298.24028 -4897.7331 55.472 7.552224
6400 297.40333 -4897.6817 55.472 15.019311
6500 297.57548 -4897.7215 55.472 17.615725
6600 288.70008 -4897.9676 55.472 22.385284
6700 292.31213 -4898.4703 55.472 11.772186
6800 304.97406 -4899.1263 55.472 3.299057
6900 288.07056 -4899.807 55.472 11.013582
7000 286.12033 -4900.1119 55.472 15.972766
7100 295.92711 -4899.9036 55.472 13.633436
7200 307.16927 -4899.0656 55.472 18.871918
7300 294.83764 -4897.8594 55.472 14.662071
7400 294.04076 -4897.2447 55.472 7.5144614
7500 305.03231 -4897.0869 55.472 10.562486
7600 304.94422 -4897.1967 55.472 17.960313
7700 310.85 -4897.529 55.472 15.037903
7800 281.61646 -4898.1193 55.472 11.871069
7900 301.49998 -4898.683 55.472 11.381355
8000 298.67165 -4899.0834 55.472 14.021801
8100 286.75877 -4899.2165 55.472 8.3511123
8200 305.8855 -4899.0094 55.472 17.320225
8300 313.90057 -4898.4649 55.472 17.47763
8400 310.31983 -4896.8524 55.472 16.137573
8500 311.20546 -4895.6386 55.472 9.3632807
8600 316.86961 -4895.5602 55.472 13.371626
8700 305.18888 -4896.1365 55.472 14.66363
8800 311.61783 -4897.1413 55.472 16.786006
8900 315.37672 -4898.079 55.472 10.308116
9000 299.1059 -4898.6573 55.472 7.7421968
9100 300.37847 -4898.9399 55.472 9.2597259
9200 309.77362 -4899.0342 55.472 18.669165
9300 298.64053 -4899.0388 55.472 15.333847
9400 299.9512 -4898.8098 55.472 18.331772
9500 312.93992 -4898.1993 55.472 11.917062
9600 308.69078 -4897.1599 55.472 13.849601
9700 310.45953 -4896.293 55.472 12.784177
9800 318.13469 -4896.0877 55.472 10.975202
9900 303.0383 -4896.4355 55.472 21.045146
10000 304.64375 -4897.1605 55.472 12.961248
Loop time of 27.1734 on 8 procs for 10000 steps with 690 atoms
Performance: 15.898 ns/day, 1.510 hours/ns, 368.007 timesteps/s, 253.925 katom-step/s
818.5% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 25.141 | 25.141 | 25.141 | 0.0 | 92.52
Neigh | 0.00087591 | 0.00087591 | 0.00087591 | 0.0 | 0.00
Comm | 0.0042982 | 0.0042982 | 0.0042982 | 0.0 | 0.02
Output | 1.1706 | 1.1706 | 1.1706 | 0.0 | 4.31
Modify | 0.80292 | 0.80292 | 0.80292 | 0.0 | 2.95
Other | | 0.05375 | | | 0.20
Nlocal: 690 ave 690 max 690 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 146506 ave 146506 max 146506 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 146506
Ave neighs/atom = 212.32754
Neighbor list builds = 1
Dangerous builds = 0
Last active /omp style is pair_style airebo/omp
Setting up Verlet run ...
Unit style : metal
Current step : 10000
Time step : 0.0005
Per MPI rank memory allocation (min/avg/max) = 12.99 | 12.99 | 12.99 Mbytes
Step Temp TotEng v_Lcnt v_Fcnt
10000 304.64375 -4897.1605 55.472 12.961248
10100 306.90355 -4897.3131 55.547 15.249409
10200 306.28746 -4896.9812 55.622 13.320339
10300 304.0207 -4896.5111 55.697 18.193255
10400 296.85747 -4896.0851 55.772 15.36116
10500 302.91242 -4895.4529 55.847 22.422284
10600 292.68138 -4894.5945 55.922 19.450423
10700 299.21648 -4893.3978 55.997 25.155317
10800 307.33021 -4891.859 56.072 33.715693
10900 296.5702 -4890.022 56.147 24.438447
11000 309.61412 -4888.1893 56.222 19.925711
11100 293.79207 -4887.0231 56.297 30.060523
11200 316.62086 -4886.2076 56.372 27.523007
11300 296.39405 -4886.1351 56.447 40.572138
11400 297.51691 -4886.3301 56.522 29.950604
11500 281.85061 -4885.5176 56.597 34.561883
11600 301.01577 -4884.0635 56.672 32.885609
11700 297.83564 -4882.7426 56.747 31.788555
11800 285.61292 -4881.1447 56.822 32.164269
11900 298.74574 -4878.9444 56.897 40.551061
12000 315.13691 -4876.687 56.972 38.793744
12100 303.70138 -4874.631 57.047 39.709923
12200 309.48035 -4872.7044 57.122 43.666625
12300 311.51683 -4871.2651 57.197 42.170154
12400 295.4981 -4870.5971 57.272 42.226219
12500 290.31286 -4870.5017 57.347 45.353156
12600 284.71464 -4869.2092 57.422 47.065229
12700 287.70573 -4867.314 57.497 50.838669
12800 292.58844 -4864.9443 57.572 49.558839
12900 293.72835 -4862.2897 57.647 51.700412
13000 295.20876 -4859.6743 57.722 47.832925
13100 295.3848 -4857.2798 57.797 48.683883
13200 298.37463 -4854.9747 57.872 51.227938
13300 306.06242 -4852.9369 57.947 56.633141
13400 299.10637 -4850.9523 58.022 59.092087
13500 305.60207 -4849.1793 58.097 60.135494
13600 293.82907 -4848.022 58.172 57.547093
13700 297.42301 -4846.7928 58.247 62.193117
13800 283.60914 -4844.9037 58.322 62.849289
13900 277.65901 -4842.3417 58.397 62.067245
14000 297.57805 -4839.3139 58.472 59.465344
14100 286.03094 -4836.0096 58.547 66.911253
14200 290.0556 -4832.9261 58.622 67.687161
14300 314.50085 -4830.1154 58.697 66.538321
14400 312.09763 -4827.6374 58.772 65.591049
14500 295.86587 -4825.1359 58.847 69.351893
14600 300.52541 -4822.4275 58.922 65.56533
14700 293.85116 -4819.9254 58.997 66.495281
14800 295.34511 -4817.3627 59.072 72.404643
14900 308.35835 -4814.6488 59.147 70.805018
15000 292.54099 -4811.8938 59.222 75.539092
15100 301.15765 -4809.0367 59.297 71.107297
15200 302.24305 -4806.1518 59.372 72.613892
15300 301.83552 -4803.0968 59.447 75.127837
15400 304.22446 -4799.9847 59.522 74.592164
15500 297.6611 -4796.7945 59.597 73.572352
15600 308.46204 -4793.5574 59.672 78.950114
15700 310.23333 -4790.3216 59.747 81.787304
15800 296.41163 -4787.2689 59.822 79.154583
15900 298.57743 -4784.7241 59.897 79.079137
16000 289.48129 -4782.4988 59.972 81.992937
16100 292.00244 -4780.2219 60.047 82.58906
16200 287.10758 -4777.6095 60.122 81.365381
16300 295.12383 -4774.6525 60.197 83.468695
16400 290.71147 -4771.2443 60.272 84.73903
16500 299.93013 -4766.9727 60.347 86.07023
16600 294.30127 -4762.5579 60.422 84.696278
16700 308.89697 -4758.913 60.497 91.141053
16800 306.20304 -4755.793 60.572 83.356469
16900 294.77886 -4752.8567 60.647 85.363461
17000 309.76756 -4749.7579 60.722 87.966431
17100 300.34621 -4746.7667 60.797 88.131898
17200 294.24953 -4743.871 60.872 89.700712
17300 287.35455 -4740.9397 60.947 91.247548
17400 298.15076 -4737.8928 61.022 95.910347
17500 271.0358 -4735.0375 61.097 88.837214
17600 269.52335 -4732.101 61.172 88.146428
17700 295.40999 -4728.4865 61.247 91.005384
17800 289.74032 -4724.0408 61.322 91.947574
17900 296.22659 -4719.3388 61.397 93.750466
18000 286.81697 -4714.9675 61.472 94.079008
18100 299.05931 -4710.9717 61.547 91.424202
18200 305.88577 -4707.1941 61.622 106.09983
18300 302.57083 -4703.6554 61.697 98.964582
18400 293.75019 -4700.263 61.772 93.678173
18500 297.52911 -4696.9053 61.847 101.43595
18600 297.35139 -4693.8782 61.922 96.991698
18700 279.55496 -4690.9868 61.997 110.96199
18800 287.94128 -4687.7468 62.072 107.14245
18900 282.92696 -4684.0439 62.147 100.55468
19000 300.34001 -4679.378 62.222 99.802238
19100 301.96231 -4674.1551 62.297 105.87066
19200 307.81514 -4669.5832 62.372 100.21776
19300 306.7266 -4665.6952 62.447 93.543718
19400 300.29914 -4661.9275 62.522 110.38907
19500 306.80667 -4658.3321 62.597 92.809905
19600 295.846 -4654.8633 62.672 97.55376
19700 299.49942 -4651.402 62.747 108.51046
19800 302.81985 -4647.8175 62.822 107.41636
19900 294.81207 -4644.1755 62.897 110.3027
20000 285.43458 -4640.3696 62.972 108.57393
20100 299.06768 -4636.1305 63.047 103.43584
20200 300.66553 -4631.242 63.122 106.10904
20300 304.95701 -4626.2106 63.197 96.818933
20400 305.06058 -4621.5517 63.272 102.05699
20500 299.12567 -4617.1612 63.347 106.41259
20600 305.69473 -4613.0666 63.422 106.43364
20700 300.70897 -4609.2278 63.497 116.02442
20800 287.32307 -4605.7471 63.572 114.36482
20900 292.59276 -4602.3996 63.647 104.13604
21000 278.44431 -4599.0886 63.722 110.23904
21100 294.96337 -4595.3774 63.797 112.86541
21200 288.8584 -4591.0537 63.872 121.14517
21300 292.29765 -4585.8426 63.947 115.43147
21400 296.81397 -4579.9172 64.022 122.10342
21500 307.61138 -4575.0275 64.097 111.45453
21600 319.12628 -4570.4367 64.172 109.54907
21700 301.69686 -4566.154 64.247 112.26712
21800 313.5316 -4561.951 64.322 114.97635
21900 298.8441 -4558.1117 64.397 113.33017
22000 294.93111 -4554.2822 64.472 110.29704
22100 297.10965 -4550.3815 64.547 123.50176
22200 297.40399 -4546.1605 64.622 121.24433
22300 296.96293 -4541.9533 64.697 118.08856
22400 286.44177 -4537.56 64.772 123.61705
22500 301.22311 -4532.436 64.847 114.93818
22600 318.85129 -4526.7326 64.922 120.72889
22700 308.48101 -4521.5002 64.997 118.70369
22800 302.47073 -4516.7088 65.072 122.94887
22900 309.37389 -4512.3056 65.147 117.73269
23000 286.2891 -4508.191 65.222 119.8168
23100 308.0415 -4504.2512 65.297 119.11379
23200 290.16009 -4500.3322 65.372 118.23641
23300 297.26254 -4496.2841 65.447 114.82169
23400 293.41643 -4491.8433 65.522 117.86489
23500 292.28319 -4487.1853 65.597 119.53646
23600 280.86307 -4482.2906 65.672 121.95017
23700 293.62447 -4477.423 65.747 117.82563
23800 306.42705 -4472.5719 65.822 127.25278
23900 303.83204 -4467.5864 65.897 115.8459
24000 305.9945 -4462.472 65.972 128.78664
24100 310.44763 -4457.3884 66.047 124.52781
24200 305.92235 -4452.0631 66.122 125.0964
24300 315.87779 -4446.6993 66.197 130.67694
24400 316.59853 -4441.2581 66.272 128.60078
24500 324.87037 -4436.1406 66.347 142.72599
24600 317.40478 -4431.7984 66.422 116.33413
24700 303.34171 -4428.3487 66.497 120.05828
24800 304.46774 -4424.5364 66.572 124.06293
24900 292.63393 -4420.3555 66.647 133.13029
25000 289.82639 -4415.8553 66.722 125.41948
25100 293.98553 -4411.1025 66.797 122.32947
25200 298.93288 -4406.0968 66.872 127.57383
25300 321.48884 -4401.3919 66.947 131.71591
25400 344.69174 -4397.3595 67.022 129.76661
25500 344.1578 -4394.6322 67.097 138.66779
25600 343.23623 -4391.4384 67.172 142.1037
25700 339.10289 -4388.4555 67.247 136.71287
25800 313.95898 -4385.4171 67.322 129.31327
25900 310.63143 -4382.3479 67.397 135.3123
26000 290.10917 -4378.7598 67.472 124.68519
26100 305.15034 -4374.9108 67.547 129.37674
26200 303.17964 -4370.7625 67.622 135.19288
26300 292.61917 -4366.199 67.697 120.8006
26400 317.3898 -4361.3713 67.772 122.63091
26500 308.30501 -4357.1447 67.847 144.33827
26600 313.68616 -4353.2907 67.922 133.7627
26700 307.14637 -4349.5689 67.997 132.5895
26800 299.24717 -4345.1237 68.072 140.36881
26900 289.25463 -4340.7552 68.147 121.94209
27000 291.73906 -4336.0056 68.222 129.44942
27100 299.57328 -4330.833 68.297 138.79412
27200 291.30819 -4325.3173 68.372 143.17891
27300 304.49919 -4319.373 68.447 130.9799
27400 302.19663 -4313.2376 68.522 146.65457
27500 297.09031 -4307.6154 68.597 135.4939
27600 313.39976 -4302.297 68.672 131.83518
27700 296.64301 -4297.6506 68.747 140.43056
27800 300.46701 -4293.4739 68.822 137.35761
27900 293.67314 -4288.7869 68.897 135.10588
28000 305.51949 -4283.8086 68.972 132.92055
28100 293.18108 -4278.5269 69.047 141.19108
28200 299.28365 -4272.8616 69.122 144.94953
28300 297.75415 -4267.0492 69.197 136.85059
28400 298.55029 -4261.2375 69.272 151.04402
28500 313.37627 -4255.4875 69.347 152.75473
28600 320.48849 -4250.8325 69.422 150.37773
28700 314.07757 -4247.4691 69.497 136.55065
28800 303.73738 -4242.9962 69.572 154.21773
28900 316.4185 -4238.6562 69.647 150.38527
29000 313.94935 -4234.5108 69.722 142.10986
29100 313.40817 -4230.2821 69.797 150.6946
29200 305.24154 -4226.0072 69.872 147.73248
29300 323.75995 -4221.4875 69.947 150.84992
29400 310.11299 -4217.5559 70.022 147.38294
29500 303.13701 -4213.1189 70.097 143.18634
29600 309.99069 -4208.4966 70.172 146.01022
29700 294.78181 -4204.0386 70.247 148.36672
29800 295.39955 -4199.177 70.322 158.47048
29900 295.54401 -4194.0861 70.397 152.13417
30000 285.46161 -4188.8067 70.472 149.99962
30100 300.69826 -4183.1814 70.547 146.06207
30200 321.3681 -4178.3578 70.622 138.6649
30300 329.38731 -4174.0156 70.697 141.83866
30400 329.3692 -4169.9359 70.772 156.15588
30500 309.104 -4165.9188 70.847 148.39436
30600 324.62852 -4161.5602 70.922 150.79929
30700 311.12367 -4157.305 70.997 152.88496
30800 301.01523 -4152.7685 71.072 153.8688
30900 295.7367 -4147.8301 71.147 152.93365
31000 306.9898 -4142.5784 71.222 155.17168
31100 298.02883 -4137.084 71.297 149.34837
31200 295.06814 -4131.6141 71.372 158.33855
31300 299.22625 -4125.7796 71.447 154.39346
31400 297.15844 -4119.9779 71.522 157.1462
31500 303.26422 -4113.8752 71.597 167.99308
31600 295.57257 -4107.7733 71.672 163.40419
31700 307.39919 -4101.2626 71.747 150.7393
31800 351.79168 -4095.3703 71.822 161.30266
31900 344.98182 -4091.3025 71.897 155.47418
32000 388.24059 -4087.387 71.972 147.14076
32100 358.77079 -4084.2265 72.047 161.93016
32200 339.54314 -4081.1254 72.122 151.33306
32300 385.39888 -4078.0376 72.197 165.32922
32400 398.44664 -4076.2809 72.272 153.54394
32500 452.20714 -4075.1678 72.347 145.79586
32600 396.81434 -4075.3485 72.422 143.77254
32700 384.42668 -4074.1872 72.497 152.78041
32800 360.53269 -4072.637 72.572 162.16988
32900 342.31593 -4070.6444 72.647 153.76685
33000 318.11409 -4068.2994 72.722 151.66816
33100 328.25993 -4064.8752 72.797 158.66574
33200 319.0731 -4061.058 72.872 154.33447
33300 286.89927 -4056.8989 72.947 156.64201
33400 285.36505 -4052.1557 73.022 154.6892
33500 290.96049 -4046.4206 73.097 147.47994
33600 284.47699 -4040.3467 73.172 143.23825
33700 292.55845 -4034.1117 73.247 153.70872
33800 289.4189 -4027.3803 73.322 156.85483
33900 316.46944 -4021.0896 73.397 157.7831
34000 339.9176 -4016.0229 73.472 155.45171
34100 350.38735 -4012.166 73.547 172.18387
34200 515.80291 -4010.1183 73.622 159.78508
34300 572.74037 -4014.174 73.697 167.97974
34400 678.29871 -4021.4135 73.772 159.73954
34500 1005.057 -4037.5295 73.847 159.29862
34600 1134.2727 -4072.0502 73.922 145.90532
34700 1214.5069 -4112.6036 73.997 132.2253
34800 1347.2307 -4167.492 74.072 130.02548
34900 1384.7607 -4227.3611 74.147 116.69163
35000 1472.0574 -4297.5645 74.222 108.30036
35100 1561.3433 -4372.7926 74.297 108.83843
35200 1149.8381 -4441.0771 74.372 84.768221
35300 1025.6164 -4497.5981 74.447 60.025055
35400 936.39486 -4541.4048 74.522 35.442986
35500 823.46218 -4582.625 74.597 39.356183
35600 596.47202 -4613.1709 74.672 47.17457
35700 545.54525 -4632.4483 74.747 43.424603
35800 463.62635 -4649.2788 74.822 35.935283
35900 367.06962 -4660.5405 74.897 39.116252
36000 349.37191 -4668.695 74.972 47.143833
36100 296.27865 -4674.2274 75.047 49.566209
36200 288.72719 -4677.0716 75.122 51.389742
36300 260.30464 -4678.9499 75.197 40.669703
36400 259.02802 -4679.0304 75.272 41.736967
36500 249.88804 -4677.3988 75.347 45.89099
36600 266.00714 -4673.8579 75.422 44.996104
36700 272.67525 -4669.3118 75.497 36.512156
36800 288.30887 -4664.0439 75.572 39.417915
36900 325.06083 -4658.6253 75.647 40.769385
37000 334.94195 -4653.8272 75.722 52.461414
37100 346.30987 -4650.3032 75.797 54.93425
37200 334.10552 -4648.8874 75.872 53.719584
37300 337.03055 -4649.8963 75.947 50.142565
37400 302.54621 -4652.0013 76.022 45.873734
37500 275.39307 -4653.8869 76.097 53.458644
37600 263.10211 -4654.5063 76.172 46.709566
37700 268.18796 -4654.2793 76.247 39.620486
37800 266.78268 -4652.7628 76.322 46.469716
37900 273.31118 -4650.0027 76.397 44.42859
38000 296.48365 -4645.7485 76.472 55.900924
38100 291.04928 -4641.0821 76.547 49.697579
38200 306.00825 -4636.255 76.622 54.631422
38300 322.69236 -4631.8662 76.697 57.399484
38400 331.23037 -4628.648 76.772 49.733833
38500 338.4258 -4627.607 76.847 58.773528
38600 332.40756 -4628.5716 76.922 46.459758
38700 289.89098 -4630.4629 76.997 55.098792
38800 295.43858 -4631.6281 77.072 48.545672
38900 261.95683 -4632.1483 77.147 53.355366
39000 267.3288 -4631.2762 77.222 50.454732
39100 263.80887 -4629.0782 77.297 55.682486
39200 276.37252 -4625.5616 77.372 55.175558
39300 293.80053 -4620.9922 77.447 58.089535
39400 299.38446 -4615.6901 77.522 55.724337
39500 315.06804 -4610.9562 77.597 51.924671
39600 326.26702 -4607.2705 77.672 56.107535
39700 336.99913 -4604.8711 77.747 60.029828
39800 326.10209 -4604.4661 77.822 54.623832
39900 307.51172 -4605.2278 77.897 57.198612
40000 289.87541 -4605.7634 77.972 58.136765
Loop time of 94.2606 on 8 procs for 30000 steps with 690 atoms
Performance: 13.749 ns/day, 1.746 hours/ns, 318.266 timesteps/s, 219.604 katom-step/s
831.3% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 87.399 | 87.399 | 87.399 | 0.0 | 92.72
Neigh | 0.050145 | 0.050145 | 0.050145 | 0.0 | 0.05
Comm | 0.019033 | 0.019033 | 0.019033 | 0.0 | 0.02
Output | 4.12 | 4.12 | 4.12 | 0.0 | 4.37
Modify | 2.489 | 2.489 | 2.489 | 0.0 | 2.64
Other | | 0.1837 | | | 0.19
Nlocal: 690 ave 690 max 690 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 122370 ave 122370 max 122370 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 122370
Ave neighs/atom = 177.34783
Neighbor list builds = 82
Dangerous builds = 0