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348 lines (332 loc) · 20.2 KB
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using 8 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Created orthogonal box = (-18 -9 -9) to (18 9 9)
1 by 1 by 1 MPI processor grid
Created 240 atoms
using lattice units in orthogonal box = (-18 -9 -9) to (18 9 9)
create_atoms CPU = 0.005 seconds
Created 480 atoms
using lattice units in orthogonal box = (-18 -9 -9) to (18 9 9)
create_atoms CPU = 0.027 seconds
Reading vashishta potential file SiO.1990.vashishta with DATE: 2015-10-14
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
The log file lists these citations in BibTeX format.
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Last active /omp style is pair_style vashishta/omp
Neighbor list info ...
update: every = 1 steps, delay = 1 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 11
ghost atom cutoff = 11
binsize = 5.5, bins = 7 4 4
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair vashishta/omp, perpetual
attributes: full, newton on, omp
pair build: full/bin/omp
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 12.53 | 12.53 | 12.53 Mbytes
Step Temp TotEng Volume Density
0 6000 530.47616 11664 2.0529284
250 11238.481 -3823.057 11664 2.0529284
500 6185.4322 -4857.6738 11664 2.0529284
750 5399.9243 -5069.4184 11664 2.0529284
1000 6075.1203 -4923.1136 11664 2.0529284
1250 5874.387 -4975.7911 11664 2.0529284
1500 6048.6017 -4985.7228 11664 2.0529284
1750 6162.8916 -4929.711 11664 2.0529284
2000 5685.5214 -4978.7834 11664 2.0529284
2250 6211.0788 -4983.7747 11664 2.0529284
2500 5697.0352 -4944.4057 11664 2.0529284
2750 5862.0979 -4979.169 11664 2.0529284
3000 6347.9251 -4941.8901 11664 2.0529284
3250 5963.8015 -4966.4942 11664 2.0529284
3500 6120.6402 -4947.4763 11664 2.0529284
3750 6116.8091 -4933.893 11664 2.0529284
4000 5810.1452 -4990.95 11664 2.0529284
4250 5965.8712 -4951.6532 11664 2.0529284
4500 5922.7243 -4960.3136 11664 2.0529284
4750 6455.675 -4948.0113 11664 2.0529284
5000 5936.0241 -4952.8751 11664 2.0529284
5250 5811.6418 -4968.1688 11664 2.0529284
5500 6023.0715 -4972.5753 11664 2.0529284
5750 5976.075 -4991.5406 11664 2.0529284
6000 5920.856 -4983.9416 11664 2.0529284
6250 6271.8181 -4946.9985 11664 2.0529284
6500 5815.8475 -4997.0477 11664 2.0529284
6750 5678.9244 -4983.8098 11664 2.0529284
7000 5933.0878 -4942.3507 11664 2.0529284
7250 5979.5569 -4959.6671 11664 2.0529284
7500 5874.2192 -4982.0172 11664 2.0529284
7750 6164.3711 -4943.3099 11664 2.0529284
8000 6035.3728 -4977.4564 11664 2.0529284
8250 5853.1374 -4956.3021 11664 2.0529284
8500 5996.7622 -4975.0798 11664 2.0529284
8750 5868.3489 -5007.1391 11664 2.0529284
9000 6219.9423 -4908.7826 11664 2.0529284
9250 6126.4426 -4999.8005 11664 2.0529284
9500 6137.399 -4955.073 11664 2.0529284
9750 6144.2688 -4946.7939 11664 2.0529284
10000 5908.2784 -4979.5925 11664 2.0529284
Loop time of 14.387 on 8 procs for 10000 steps with 720 atoms
Performance: 60.054 ns/day, 0.400 hours/ns, 695.074 timesteps/s, 500.453 katom-step/s
729.6% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 10.612 | 10.612 | 10.612 | 0.0 | 73.76
Bond | 0.00046781 | 0.00046781 | 0.00046781 | 0.0 | 0.00
Neigh | 1.243 | 1.243 | 1.243 | 0.0 | 8.64
Comm | 0.23631 | 0.23631 | 0.23631 | 0.0 | 1.64
Output | 1.9968 | 1.9968 | 1.9968 | 0.0 | 13.88
Modify | 0.28092 | 0.28092 | 0.28092 | 0.0 | 1.95
Other | | 0.0172 | | | 0.12
Nlocal: 720 ave 720 max 720 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5036 ave 5036 max 5036 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: 247096 ave 247096 max 247096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 247096
Ave neighs/atom = 343.18889
Ave special neighs/atom = 0
Neighbor list builds = 1297
Dangerous builds = 0
Last active /omp style is pair_style vashishta/omp
Setting up Verlet run ...
Unit style : metal
Current step : 10000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 12.79 | 12.79 | 12.79 Mbytes
Step Temp TotEng Volume Density
10000 5908.2784 -4979.5925 11664 2.0529284
10250 6027.0959 -4932.7749 11664 2.0529284
10500 5861.8431 -4959.5886 11664 2.0529284
10750 5792.0076 -4994.1684 11664 2.0529284
11000 5763.5199 -4957.2375 11664 2.0529284
11250 5548.4349 -5005.632 11664 2.0529284
11500 5686.0137 -5008.3438 11664 2.0529284
11750 5399.7259 -5049.8924 11664 2.0529284
12000 5509.1636 -5098.1524 11664 2.0529284
12250 5723.3612 -5050.1258 11664 2.0529284
12500 5475.362 -5063.725 11664 2.0529284
12750 5392.4973 -5121.0161 11664 2.0529284
13000 5649.1498 -5109.1373 11664 2.0529284
13250 5199.379 -5154.5739 11664 2.0529284
13500 5269.5325 -5150.5275 11664 2.0529284
13750 5258.4784 -5127.5869 11664 2.0529284
14000 5095.9924 -5196.003 11664 2.0529284
14250 5066.086 -5165.3042 11664 2.0529284
14500 4964.4222 -5139.987 11664 2.0529284
14750 5003.2905 -5132.4219 11664 2.0529284
15000 5118.7563 -5191.9064 11664 2.0529284
15250 4897.5997 -5226.0855 11664 2.0529284
15500 5302.8546 -5181.3381 11664 2.0529284
15750 5180.1506 -5218.9379 11664 2.0529284
16000 4813.3133 -5251.4739 11664 2.0529284
16250 4631.2353 -5301.1823 11664 2.0529284
16500 4791.9967 -5260.0056 11664 2.0529284
16750 4676.2801 -5263.1288 11664 2.0529284
17000 4744.3134 -5290.7881 11664 2.0529284
17250 4561.7035 -5323.7711 11664 2.0529284
17500 4376.1088 -5379.5742 11664 2.0529284
17750 4697.3283 -5349.2866 11664 2.0529284
18000 4469.322 -5363.3363 11664 2.0529284
18250 4339.0206 -5350.9239 11664 2.0529284
18500 4379.0963 -5366.9323 11664 2.0529284
18750 4350.2299 -5407.7051 11664 2.0529284
19000 4055.5741 -5404.5332 11664 2.0529284
19250 4179.5735 -5416.448 11664 2.0529284
19500 4087.9615 -5430.2803 11664 2.0529284
19750 4172.4475 -5413.4743 11664 2.0529284
20000 4121.0576 -5445.079 11664 2.0529284
20250 4168.2376 -5480.116 11664 2.0529284
20500 4056.1412 -5508.8188 11664 2.0529284
20750 3714.3727 -5528.7401 11664 2.0529284
21000 3961.9656 -5509.9906 11664 2.0529284
21250 3893.8121 -5528.0147 11664 2.0529284
21500 3813.7523 -5555.8409 11664 2.0529284
21750 3713.09 -5569.2186 11664 2.0529284
22000 3675.6636 -5593.1409 11664 2.0529284
22250 3460.6898 -5588.0371 11664 2.0529284
22500 3567.8507 -5601.3819 11664 2.0529284
22750 3621.1919 -5615.5082 11664 2.0529284
23000 3641.9643 -5597.4632 11664 2.0529284
23250 3567.4393 -5629.6533 11664 2.0529284
23500 3233.5333 -5666.818 11664 2.0529284
23750 3416.4152 -5643.7978 11664 2.0529284
24000 3215.3626 -5686.7254 11664 2.0529284
24250 3224.8102 -5702.6808 11664 2.0529284
24500 3230.6068 -5732.7445 11664 2.0529284
24750 3107.6401 -5744.9733 11664 2.0529284
25000 3317.428 -5715.1042 11664 2.0529284
25250 3156.0106 -5746.8839 11664 2.0529284
25500 3004.6077 -5771.5703 11664 2.0529284
25750 2956.2413 -5796.4613 11664 2.0529284
26000 3102.7827 -5775.9267 11664 2.0529284
26250 2890.8052 -5806.444 11664 2.0529284
26500 2909.8477 -5816.6813 11664 2.0529284
26750 2836.9568 -5844.5093 11664 2.0529284
27000 2811.2492 -5839.3848 11664 2.0529284
27250 2732.9766 -5859.638 11664 2.0529284
27500 2606.8997 -5896.997 11664 2.0529284
27750 2644.7216 -5877.2878 11664 2.0529284
28000 2599.2943 -5893.8092 11664 2.0529284
28250 2540.19 -5904.9463 11664 2.0529284
28500 2452.5078 -5934.0392 11664 2.0529284
28750 2331.3777 -5927.1784 11664 2.0529284
29000 2444.6498 -5923.562 11664 2.0529284
29250 2316.1616 -5949.2939 11664 2.0529284
29500 2297.5025 -5958.9057 11664 2.0529284
29750 2096.6539 -5986.9628 11664 2.0529284
30000 2337.0196 -5968.8034 11664 2.0529284
30250 2229.2145 -5987.1314 11664 2.0529284
30500 2064.735 -6001.0284 11664 2.0529284
30750 2014.3699 -6011.4381 11664 2.0529284
31000 2058.0648 -6019.3874 11664 2.0529284
31250 1934.9987 -6030.5722 11664 2.0529284
31500 1964.864 -6025.4771 11664 2.0529284
31750 1785.0131 -6050.7379 11664 2.0529284
32000 1833.1105 -6063.989 11664 2.0529284
32250 1785.3036 -6068.3365 11664 2.0529284
32500 1814.1069 -6065.4911 11664 2.0529284
32750 1715.1356 -6085.5771 11664 2.0529284
33000 1563.0318 -6098.0299 11664 2.0529284
33250 1512.0855 -6117.2597 11664 2.0529284
33500 1599.9453 -6105.2447 11664 2.0529284
33750 1505.9973 -6126.8921 11664 2.0529284
34000 1435.2251 -6138.0576 11664 2.0529284
34250 1360.9673 -6153.2707 11664 2.0529284
34500 1425.7241 -6146.6078 11664 2.0529284
34750 1311.0925 -6164.1833 11664 2.0529284
35000 1281.5609 -6174.0568 11664 2.0529284
35250 1183.1314 -6185.0435 11664 2.0529284
35500 1118.2435 -6197.4755 11664 2.0529284
35750 1147.2021 -6200.4906 11664 2.0529284
36000 972.91418 -6212.4901 11664 2.0529284
36250 991.16324 -6222.6936 11664 2.0529284
36500 975.59671 -6227.9037 11664 2.0529284
36750 964.03343 -6238.7732 11664 2.0529284
37000 873.84385 -6247.6347 11664 2.0529284
37250 877.65646 -6253.7016 11664 2.0529284
37500 794.52765 -6262.9723 11664 2.0529284
37750 763.95008 -6271.9372 11664 2.0529284
38000 700.73984 -6281.0549 11664 2.0529284
38250 668.68296 -6289.827 11664 2.0529284
38500 599.07704 -6299.2169 11664 2.0529284
38750 562.8868 -6308.8679 11664 2.0529284
39000 502.08512 -6317.9695 11664 2.0529284
39250 458.42153 -6326.7619 11664 2.0529284
39500 413.88319 -6335.4625 11664 2.0529284
39750 362.45049 -6344.2966 11664 2.0529284
40000 329.85819 -6353.1764 11664 2.0529284
Loop time of 46.2463 on 8 procs for 30000 steps with 720 atoms
Performance: 56.048 ns/day, 0.428 hours/ns, 648.701 timesteps/s, 467.064 katom-step/s
731.5% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 35.544 | 35.544 | 35.544 | 0.0 | 76.86
Bond | 0.0016588 | 0.0016588 | 0.0016588 | 0.0 | 0.00
Neigh | 2.5917 | 2.5917 | 2.5917 | 0.0 | 5.60
Comm | 0.64546 | 0.64546 | 0.64546 | 0.0 | 1.40
Output | 6.4888 | 6.4888 | 6.4888 | 0.0 | 14.03
Modify | 0.92258 | 0.92258 | 0.92258 | 0.0 | 1.99
Other | | 0.05185 | | | 0.11
Nlocal: 720 ave 720 max 720 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4897 ave 4897 max 4897 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: 246734 ave 246734 max 246734 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 246734
Ave neighs/atom = 342.68611
Ave special neighs/atom = 0
Neighbor list builds = 2562
Dangerous builds = 0
Last active /omp style is pair_style vashishta/omp
Setting up Verlet run ...
Unit style : metal
Current step : 40000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 12.79 | 12.79 | 12.79 Mbytes
Step Temp TotEng Volume Density
40000 329.85819 -6353.1764 11664 2.0529284
40250 363.91793 -6380.6264 10031.212 2.3870851
40500 291.20561 -6392.9729 10128.483 2.3641603
40750 303.11873 -6391.2367 10117.496 2.3667275
41000 310.72114 -6390.0127 10134.377 2.3627853
41250 290.14607 -6392.7328 10096.995 2.3715331
41500 304.94175 -6390.0748 10126.369 2.3646538
41750 313.13463 -6391.8533 10161.517 2.3564746
42000 285.97026 -6391.3629 10174.498 2.3534682
42250 305.55239 -6390.3348 10086.022 2.3741131
42500 290.47917 -6391.6904 10141.247 2.3611846
42750 306.4701 -6389.1222 10174.216 2.3535333
43000 296.78881 -6392.0716 10096.066 2.3717512
43250 296.2344 -6390.9089 10143.582 2.3606412
43500 293.18028 -6390.6877 10098.211 2.3712474
43750 285.27046 -6392.0672 10162.914 2.3561506
44000 298.11039 -6390.4825 10114.087 2.3675252
44250 292.68917 -6393.2275 10157.34 2.3574437
44500 293.22205 -6390.7062 10134.255 2.3628138
44750 297.36163 -6391.9311 10090.875 2.3729712
45000 309.87527 -6392.1038 10113.968 2.3675531
45250 301.08373 -6390.8752 10133.936 2.3628882
45500 292.08003 -6393.715 10078.861 2.3757998
45750 301.82565 -6390.7005 10136.821 2.3622156
46000 300.1645 -6391.6478 10108.478 2.368839
46250 289.29802 -6393.4472 10030.454 2.3872654
46500 295.88785 -6391.1982 10055.939 2.3812155
46750 293.91718 -6392.8525 10141.077 2.3612243
47000 300.22092 -6391.0192 10092.868 2.3725027
47250 292.77108 -6392.0303 10054.846 2.3814741
47500 305.5041 -6391.1694 10123.505 2.3653228
47750 304.04886 -6391.389 10091.703 2.3727766
48000 308.46016 -6392.0358 10114.669 2.3673891
48250 306.84599 -6390.3462 10084.273 2.3745248
48500 296.91027 -6392.1254 10124.417 2.3651096
48750 299.28067 -6391.8476 10123.629 2.3652937
49000 304.33519 -6390.9129 10107.182 2.3691426
49250 294.80391 -6392.4711 10064.102 2.379284
49500 307.61459 -6391.3409 10098.155 2.3712606
49750 295.10214 -6392.0332 10097.976 2.3713025
50000 288.98869 -6393.2627 10073.089 2.3771611
Loop time of 17.0405 on 8 procs for 10000 steps with 720 atoms
Performance: 50.703 ns/day, 0.473 hours/ns, 586.838 timesteps/s, 422.523 katom-step/s
746.8% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 14.119 | 14.119 | 14.119 | 0.0 | 82.85
Bond | 0.0006535 | 0.0006535 | 0.0006535 | 0.0 | 0.00
Neigh | 0.20696 | 0.20696 | 0.20696 | 0.0 | 1.21
Comm | 0.19573 | 0.19573 | 0.19573 | 0.0 | 1.15
Output | 2.0062 | 2.0062 | 2.0062 | 0.0 | 11.77
Modify | 0.49476 | 0.49476 | 0.49476 | 0.0 | 2.90
Other | | 0.01737 | | | 0.10
Nlocal: 720 ave 720 max 720 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5353 ave 5353 max 5353 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: 285860 ave 285860 max 285860 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 285860
Ave neighs/atom = 397.02778
Ave special neighs/atom = 0
Neighbor list builds = 196
Dangerous builds = 0
System init for write_data ...
Last active /omp style is pair_style vashishta/omp