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using 8 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Reading data file ...
orthogonal box = (-17.284862 -8.5791788 -8.4910435) to (17.284862 8.5791788 8.4910435)
1 by 1 by 1 MPI processor grid
reading atom labelmap ...
reading atoms ...
720 atoms
reading velocities ...
720 velocities
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.007 seconds
Reading vashishta potential file SiO.1990.vashishta with DATE: 2015-10-14
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) = 12.56 | 12.56 | 12.56 Mbytes
Step Temp TotEng Volume Density
0 288.98869 -6393.2627 10073.089 2.3771611
250 292.56873 -6390.4399 10110.864 2.3682801
500 295.13347 -6391.5595 10148.638 2.3594651
750 284.19912 -6394.4049 10186.412 2.3507156
1000 299.04708 -6390.8155 10224.186 2.3420306
1250 296.21584 -6390.6865 10261.96 2.3334097
1500 287.98735 -6391.3328 10299.734 2.3248519
1750 293.5912 -6388.2887 10337.508 2.3163567
2000 283.78165 -6391.1817 10375.282 2.3079234
2250 291.81054 -6387.3903 10413.056 2.2995513
2500 299.75217 -6386.7627 10450.83 2.2912396
2750 303.66456 -6386.0488 10488.604 2.2829879
3000 300.05183 -6383.8957 10526.378 2.2747953
3250 297.36032 -6384.0058 10564.153 2.2666614
3500 301.11842 -6383.305 10601.927 2.2585854
3750 300.75201 -6381.9371 10639.701 2.2505667
4000 299.34274 -6380.5834 10677.475 2.2426048
4250 311.03101 -6380.1764 10715.249 2.234699
4500 306.22658 -6376.6725 10753.023 2.2268488
4750 286.45565 -6377.1756 10790.797 2.2190535
5000 303.92798 -6376.0838 10828.571 2.2113127
5250 313.47525 -6372.2048 10866.345 2.2036256
5500 301.56046 -6372.2066 10904.119 2.1959918
5750 305.36859 -6368.6074 10941.893 2.1884107
6000 293.3116 -6368.4402 10979.668 2.1808817
6250 295.79489 -6366.4054 11017.442 2.1734044
6500 324.18505 -6362.0449 11055.216 2.1659782
6750 302.23668 -6362.2746 11092.99 2.1586026
7000 315.08984 -6357.6962 11130.764 2.151277
7250 297.36973 -6357.2675 11168.538 2.144001
7500 303.48783 -6354.4358 11206.312 2.136774
7750 304.89034 -6348.9273 11244.086 2.1295956
8000 296.7456 -6349.0018 11281.86 2.1224653
8250 308.66249 -6347.1014 11319.634 2.1153825
8500 286.085 -6344.5017 11357.408 2.1083469
8750 295.70414 -6343.994 11395.182 2.1013579
9000 318.79335 -6338.0616 11432.957 2.0944151
9250 287.20494 -6337.7529 11470.731 2.087518
9500 312.80341 -6336.415 11508.505 2.0806662
9750 297.83976 -6335.0239 11546.279 2.0738592
10000 309.94319 -6331.6988 11584.053 2.0670966
10250 299.99054 -6331.7768 11621.827 2.060378
10500 320.97637 -6326.0169 11659.601 2.0537029
10750 299.66132 -6326.1791 11697.375 2.0470709
11000 291.19838 -6325.2616 11735.149 2.0404816
11250 297.2016 -6325.4665 11772.923 2.0339346
11500 297.48 -6324.3454 11810.697 2.0274295
11750 305.54647 -6324.8305 11848.471 2.0209659
12000 301.53684 -6329.39 11886.246 2.0145433
12250 298.40986 -6331.2721 11924.02 2.0081614
12500 308.37397 -6327.2346 11961.794 2.0018199
12750 302.82788 -6327.1134 11999.568 1.9955182
13000 291.56252 -6327.3371 12037.342 1.9892562
13250 308.36959 -6323.6298 12075.116 1.9830332
13500 304.2069 -6325.9214 12112.89 1.9768492
13750 292.67094 -6326.5996 12150.664 1.9707035
14000 286.26359 -6327.2142 12188.438 1.964596
14250 294.44085 -6322.6636 12226.212 1.9585261
14500 284.60304 -6322.235 12263.986 1.9524937
14750 297.40109 -6322.2118 12301.761 1.9464983
15000 306.70567 -6321.0888 12339.535 1.9405397
15250 323.73656 -6319.1562 12377.309 1.9346174
15500 307.85314 -6323.7172 12415.083 1.9287311
15750 307.83139 -6326.9494 12452.857 1.9228806
16000 318.53441 -6333.7715 12490.631 1.9170654
16250 301.12044 -6337.7722 12528.405 1.9112853
16500 308.36621 -6337.8168 12566.179 1.90554
16750 308.09934 -6338.9429 12603.953 1.8998291
17000 318.35753 -6334.9008 12641.727 1.8941523
17250 301.67701 -6337.7557 12679.501 1.8885093
17500 297.41018 -6337.4795 12717.275 1.8828999
17750 296.56097 -6336.9822 12755.05 1.8773237
18000 298.63241 -6338.0732 12792.824 1.8717804
18250 325.01683 -6334.7199 12830.598 1.8662698
18500 292.9034 -6336.6132 12868.372 1.8607915
18750 302.26461 -6333.3794 12906.146 1.8553453
19000 305.05778 -6335.5736 12943.92 1.8499308
19250 292.1798 -6337.6928 12981.694 1.8445479
19500 305.74786 -6335.6895 13019.468 1.8391962
19750 302.40398 -6336.7921 13057.242 1.8338755
20000 305.4518 -6335.6826 13095.016 1.8285855
Loop time of 29.6809 on 8 procs for 20000 steps with 720 atoms
Performance: 58.219 ns/day, 0.412 hours/ns, 673.833 timesteps/s, 485.160 katom-step/s
718.2% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 23.56 | 23.56 | 23.56 | 0.0 | 79.38
Bond | 0.00083342 | 0.00083342 | 0.00083342 | 0.0 | 0.00
Neigh | 0.38594 | 0.38594 | 0.38594 | 0.0 | 1.30
Comm | 0.33885 | 0.33885 | 0.33885 | 0.0 | 1.14
Output | 4.6629 | 4.6629 | 4.6629 | 0.0 | 15.71
Modify | 0.69244 | 0.69244 | 0.69244 | 0.0 | 2.33
Other | | 0.04031 | | | 0.14
Nlocal: 720 ave 720 max 720 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5334 ave 5334 max 5334 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: 240324 ave 240324 max 240324 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 240324
Ave neighs/atom = 333.78333
Ave special neighs/atom = 0
Neighbor list builds = 424
Dangerous builds = 0
Last active /omp style is pair_style vashishta/omp
Setting up Verlet run ...
Unit style : metal
Current step : 20000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 12.81 | 12.81 | 12.81 Mbytes
Step Temp TotEng Volume Density
20000 305.4518 -6335.6814 13095.016 1.8285855
20250 298.96836 -6334.5789 13095.016 1.8285855
20500 293.67268 -6337.5532 13095.016 1.8285855
20750 294.17128 -6334.5116 13095.016 1.8285855
21000 289.38222 -6337.2007 13095.016 1.8285855
21250 305.52881 -6336.0005 13095.016 1.8285855
21500 310.86906 -6334.0725 13095.016 1.8285855
21750 298.57731 -6335.0045 13095.016 1.8285855
22000 305.40938 -6336.597 13095.016 1.8285855
22250 304.54117 -6334.1381 13095.016 1.8285855
22500 299.06093 -6337.0018 13095.016 1.8285855
22750 293.48091 -6336.0829 13095.016 1.8285855
23000 295.52611 -6335.551 13095.016 1.8285855
23250 307.76563 -6336.4604 13095.016 1.8285855
23500 318.73232 -6334.6593 13095.016 1.8285855
23750 303.93953 -6335.9662 13095.016 1.8285855
24000 292.06863 -6336.2301 13095.016 1.8285855
24250 299.72788 -6333.45 13095.016 1.8285855
24500 284.93947 -6336.1637 13095.016 1.8285855
24750 301.86343 -6334.6987 13095.016 1.8285855
25000 287.5127 -6336.942 13095.016 1.8285855
Loop time of 7.4417 on 8 procs for 5000 steps with 720 atoms
Performance: 58.051 ns/day, 0.413 hours/ns, 671.889 timesteps/s, 483.760 katom-step/s
713.7% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.8637 | 5.8637 | 5.8637 | 0.0 | 78.80
Bond | 0.00022332 | 0.00022332 | 0.00022332 | 0.0 | 0.00
Neigh | 0.083515 | 0.083515 | 0.083515 | 0.0 | 1.12
Comm | 0.093417 | 0.093417 | 0.093417 | 0.0 | 1.26
Output | 1.226 | 1.226 | 1.226 | 0.0 | 16.47
Modify | 0.16694 | 0.16694 | 0.16694 | 0.0 | 2.24
Other | | 0.007901 | | | 0.11
Nlocal: 720 ave 720 max 720 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5362 ave 5362 max 5362 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: 241460 ave 241460 max 241460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 241460
Ave neighs/atom = 335.36111
Ave special neighs/atom = 0
Neighbor list builds = 94
Dangerous builds = 0
System init for write_data ...
Last active /omp style is pair_style vashishta/omp