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using 8 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Reading data file ...
orthogonal box = (-12.121475 2.3124413 1.3986991) to (32.707053 18.273136 19.186879)
1 by 1 by 1 MPI processor grid
reading atom labelmap ...
reading atoms ...
576 atoms
reading velocities ...
576 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 = 0.010 seconds
Displacing atoms ...
WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:249)
WARNING: Van der Waals parameters for element AL indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:249)
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294)
192 atoms in group grpSi
384 atoms in group grpO
0 atoms in group grpH
WARNING: Resetting reneighboring criteria to 'delay 0 every 5 check no' due to fix reaxff/species averaging of bond data (src/REAXFF/fix_reaxff_species.cpp:126)
Created 2 atoms
using lattice units in orthogonal box = (-12.121475 2.3124413 1.3986991) to (32.707053 18.273136 19.186879)
create_atoms CPU = 0.000 seconds
2 atoms in group grpH
Last active /omp style is pair_style reaxff/omp
Neighbor list info ...
update: every = 5 steps, delay = 0 steps, check = no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 8 3 3
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair reaxff/omp, perpetual
attributes: half, newton off, ghost, omp
pair build: half/bin/newtoff/ghost/omp
stencil: full/ghost/bin/3d
bin: standard
(2) fix qeq/reaxff/omp, perpetual, copy from (1)
attributes: half, newton off
pair build: copy
stencil: none
bin: none
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 0.5
Per MPI rank memory allocation (min/avg/max) = 253.4 | 253.4 | 253.4 Mbytes
Step Temp TotEng Press Volume v_qSi v_qO v_qH
0 294.15344 -84737.425 1586.4614 12727.344 1.8320215 -0.91667774 0.12806433
200 297.38191 -84734.858 3696.4046 12727.344 1.8278562 -0.91476459 0.16060074
400 331.85371 -84774.681 345.73346 12727.344 1.8220184 -0.91233469 0.2544957
600 287.536 -84838.566 1985.6062 12727.344 1.8196319 -0.91098229 0.22393725
800 283.66422 -84873.956 -2487.5368 12727.344 1.823722 -0.91329034 0.27443234
1000 286.43867 -84892.786 -850.0862 12727.344 1.8194048 -0.9114046 0.32682324
1200 292.33435 -84899.288 676.02951 12727.344 1.8264736 -0.91498098 0.33488219
1400 305.71939 -84913.907 2671.8747 12727.344 1.8258898 -0.91525602 0.44374017
1600 281.18829 -84953.871 -2436.9401 12727.344 1.8208715 -0.91242452 0.38183986
1800 322.91565 -84977.208 3020.2194 12727.344 1.8259225 -0.9151711 0.42428908
2000 290.09218 -84991.075 1841.0189 12727.344 1.8261813 -0.91527893 0.42015333
Loop time of 93.352 on 8 procs for 2000 steps with 578 atoms
Performance: 0.926 ns/day, 25.931 hours/ns, 21.424 timesteps/s, 12.383 katom-step/s
817.9% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 55.039 | 55.039 | 55.039 | 0.0 | 58.96
Bond | 0.00061521 | 0.00061521 | 0.00061521 | 0.0 | 0.00
Neigh | 10.799 | 10.799 | 10.799 | 0.0 | 11.57
Comm | 0.26651 | 0.26651 | 0.26651 | 0.0 | 0.29
Output | 1.275 | 1.275 | 1.275 | 0.0 | 1.37
Modify | 25.958 | 25.958 | 25.958 | 0.0 | 27.81
Other | | 0.01478 | | | 0.02
Nlocal: 578 ave 578 max 578 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5718 ave 5718 max 5718 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 206368 ave 206368 max 206368 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 206368
Ave neighs/atom = 357.03806
Ave special neighs/atom = 0
Neighbor list builds = 400
Dangerous builds not checked
Created 2 atoms
using lattice units in orthogonal box = (-12.121475 2.3124413 1.3986991) to (32.707053 18.273136 19.186879)
create_atoms CPU = 0.000 seconds
4 atoms in group grpH
Last active /omp style is pair_style reaxff/omp
Setting up Verlet run ...
Unit style : real
Current step : 2000
Time step : 0.5
Per MPI rank memory allocation (min/avg/max) = 255 | 255 | 255 Mbytes
Step Temp TotEng Press Volume v_qSi v_qO v_qH
2000 289.09013 -85000.573 1839.0933 12727.344 1.8256312 -0.91571141 0.27799621
2200 343.28032 -85008.738 -125.4663 12727.344 1.8213173 -0.91475969 0.3937009
2400 339.75547 -85073.726 40.813477 12727.344 1.8301454 -0.9187713 0.3550656
2600 300.83829 -85102.32 792.03849 12727.344 1.8327289 -0.91972075 0.32220719
2800 292.37941 -85123.536 -1069.5691 12727.344 1.8224158 -0.91482703 0.34743808
3000 303.42415 -85146.928 2355.2734 12727.344 1.8276131 -0.91774375 0.3779691
3200 306.87167 -85186.303 -2121.7183 12727.344 1.8273905 -0.91751867 0.3670466
3400 293.69878 -85214.218 -1816.4464 12727.344 1.8188001 -0.91359065 0.40229894
3600 311.69022 -85232.406 943.19762 12727.344 1.8295217 -0.91909355 0.4159396
3800 297.63389 -85249.793 4159.8771 12727.344 1.8273849 -0.91762759 0.37777285
4000 302.75576 -85247.323 2921.2108 12727.344 1.8266695 -0.91770323 0.41937229
Loop time of 93.1819 on 8 procs for 2000 steps with 580 atoms
Performance: 0.927 ns/day, 25.884 hours/ns, 21.463 timesteps/s, 12.449 katom-step/s
817.5% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 53.959 | 53.959 | 53.959 | 0.0 | 57.91
Bond | 0.00058315 | 0.00058315 | 0.00058315 | 0.0 | 0.00
Neigh | 10.519 | 10.519 | 10.519 | 0.0 | 11.29
Comm | 0.26509 | 0.26509 | 0.26509 | 0.0 | 0.28
Output | 1.4419 | 1.4419 | 1.4419 | 0.0 | 1.55
Modify | 26.982 | 26.982 | 26.982 | 0.0 | 28.96
Other | | 0.01386 | | | 0.01
Nlocal: 580 ave 580 max 580 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5734 ave 5734 max 5734 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 207191 ave 207191 max 207191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 207191
Ave neighs/atom = 357.22586
Ave special neighs/atom = 0
Neighbor list builds = 400
Dangerous builds not checked
Created 2 atoms
using lattice units in orthogonal box = (-12.121475 2.3124413 1.3986991) to (32.707053 18.273136 19.186879)
create_atoms CPU = 0.000 seconds
6 atoms in group grpH
Last active /omp style is pair_style reaxff/omp
Setting up Verlet run ...
Unit style : real
Current step : 4000
Time step : 0.5
Per MPI rank memory allocation (min/avg/max) = 255 | 255 | 255 Mbytes
Step Temp TotEng Press Volume v_qSi v_qO v_qH
4000 301.71357 -85252.408 2959.1326 12727.344 1.8260404 -0.9179271 0.31404291
4200 315.60838 -85216.676 2626.24 12727.344 1.8237684 -0.91670263 0.30838003
4400 304.42396 -85203.727 -2438.2375 12727.344 1.8172111 -0.91364888 0.32277296
4600 303.15686 -85239.352 1575.0907 12727.344 1.8132983 -0.91229724 0.36147745
4800 310.77445 -85263.329 344.89044 12727.344 1.8140083 -0.9128451 0.37382002
5000 341.19897 -85301.775 1002.7797 12727.344 1.8209129 -0.91674718 0.40260755
5200 325.1465 -85339.494 -93.489885 12727.344 1.8100545 -0.91116479 0.39280264
5400 317.09489 -85388.954 193.69436 12727.344 1.8348908 -0.92407568 0.42433853
5600 293.59842 -85415.968 -1999.1647 12727.344 1.8207952 -0.91696676 0.42042624
5800 302.94041 -85433.223 787.66672 12727.344 1.824905 -0.91883706 0.40861242
6000 301.77063 -85417.051 3657.0073 12727.344 1.8253075 -0.91936098 0.42926152
Loop time of 93.981 on 8 procs for 2000 steps with 582 atoms
Performance: 0.919 ns/day, 26.106 hours/ns, 21.281 timesteps/s, 12.385 katom-step/s
817.5% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 54.977 | 54.977 | 54.977 | 0.0 | 58.50
Bond | 0.00064503 | 0.00064503 | 0.00064503 | 0.0 | 0.00
Neigh | 10.751 | 10.751 | 10.751 | 0.0 | 11.44
Comm | 0.26905 | 0.26905 | 0.26905 | 0.0 | 0.29
Output | 1.5263 | 1.5263 | 1.5263 | 0.0 | 1.62
Modify | 26.442 | 26.442 | 26.442 | 0.0 | 28.14
Other | | 0.01458 | | | 0.02
Nlocal: 582 ave 582 max 582 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5754 ave 5754 max 5754 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 207444 ave 207444 max 207444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 207444
Ave neighs/atom = 356.43299
Ave special neighs/atom = 0
Neighbor list builds = 400
Dangerous builds not checked
Created 2 atoms
using lattice units in orthogonal box = (-12.121475 2.3124413 1.3986991) to (32.707053 18.273136 19.186879)
create_atoms CPU = 0.000 seconds
8 atoms in group grpH
Last active /omp style is pair_style reaxff/omp
Setting up Verlet run ...
Unit style : real
Current step : 6000
Time step : 0.5
Per MPI rank memory allocation (min/avg/max) = 255.1 | 255.1 | 255.1 Mbytes
Step Temp TotEng Press Volume v_qSi v_qO v_qH
6000 300.7354 -85424.426 3674.8539 12727.344 1.824675 -0.91969273 0.35305216
6200 323.74993 -85384.495 -4643.7979 12727.344 1.8137746 -0.91438001 0.35964866
6400 370.30081 -85419.07 -2309.3977 12727.344 1.8056969 -0.91066774 0.37532512
6600 340.84451 -85506.873 -970.97723 12727.344 1.8115591 -0.91391384 0.39044697
6800 320.00386 -85586.68 2008.4012 12727.344 1.8164821 -0.91659301 0.40089405
7000 282.70851 -85638.204 -3125.2627 12727.344 1.8011145 -0.90841005 0.37693534
7200 297.3838 -85669.186 1110.1566 12727.344 1.8201287 -0.91830326 0.39546663
7400 279.87836 -85663.964 4484.0531 12727.344 1.8124015 -0.91435426 0.39136746
7600 301.76237 -85645.758 -149.25951 12727.344 1.813551 -0.91529762 0.40906124
7800 312.21615 -85624.779 1392.3712 12727.344 1.8107676 -0.91391256 0.40938103
8000 294.35611 -85624.132 266.04091 12727.344 1.8130655 -0.91480811 0.39721619
Loop time of 92.6731 on 8 procs for 2000 steps with 584 atoms
Performance: 0.932 ns/day, 25.743 hours/ns, 21.581 timesteps/s, 12.603 katom-step/s
817.7% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 54.92 | 54.92 | 54.92 | 0.0 | 59.26
Bond | 0.00061585 | 0.00061585 | 0.00061585 | 0.0 | 0.00
Neigh | 10.748 | 10.748 | 10.748 | 0.0 | 11.60
Comm | 0.27203 | 0.27203 | 0.27203 | 0.0 | 0.29
Output | 1.351 | 1.351 | 1.351 | 0.0 | 1.46
Modify | 25.368 | 25.368 | 25.368 | 0.0 | 27.37
Other | | 0.01397 | | | 0.02
Nlocal: 584 ave 584 max 584 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5757 ave 5757 max 5757 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 207471 ave 207471 max 207471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 207471
Ave neighs/atom = 355.25856
Ave special neighs/atom = 0
Neighbor list builds = 400
Dangerous builds not checked
Created 2 atoms
using lattice units in orthogonal box = (-12.121475 2.3124413 1.3986991) to (32.707053 18.273136 19.186879)
create_atoms CPU = 0.000 seconds
10 atoms in group grpH
Last active /omp style is pair_style reaxff/omp
Setting up Verlet run ...
Unit style : real
Current step : 8000
Time step : 0.5
Per MPI rank memory allocation (min/avg/max) = 255.1 | 255.1 | 255.1 Mbytes
Step Temp TotEng Press Volume v_qSi v_qO v_qH
8000 293.34976 -85631.502 288.04064 12727.344 1.8124886 -0.91514084 0.34162641
8200 289.98617 -85653.583 -3380.6573 12727.344 1.8155508 -0.91689521 0.35020154
8400 290.91071 -85682.478 28.352261 12727.344 1.8148304 -0.9166401 0.35423611
8600 295.29529 -85690.912 -258.32668 12727.344 1.8126645 -0.91581107 0.36398639
8800 352.13828 -85660.628 2143.9636 12727.344 1.8158179 -0.91809871 0.39128759
9000 353.80251 -85635.252 -2379.9465 12727.344 1.803292 -0.91177211 0.38884187
9200 356.45353 -85707.269 -2168.9274 12727.344 1.8200324 -0.92042359 0.39964455
9400 302.65207 -85774.553 -210.60495 12727.344 1.8069739 -0.9135375 0.38594093
9600 293.67876 -85829.315 3253.3751 12727.344 1.8146356 -0.91760426 0.39500052
9800 292.87297 -85853.734 476.65048 12727.344 1.818245 -0.92002482 0.41864988
10000 283.59271 -85848.169 -239.79812 12727.344 1.8109843 -0.9158505 0.39776102
Loop time of 94.9113 on 8 procs for 2000 steps with 586 atoms
Performance: 0.910 ns/day, 26.364 hours/ns, 21.072 timesteps/s, 12.348 katom-step/s
817.8% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 55.857 | 55.857 | 55.857 | 0.0 | 58.85
Bond | 0.00064036 | 0.00064036 | 0.00064036 | 0.0 | 0.00
Neigh | 11.386 | 11.386 | 11.386 | 0.0 | 12.00
Comm | 0.28885 | 0.28885 | 0.28885 | 0.0 | 0.30
Output | 1.6024 | 1.6024 | 1.6024 | 0.0 | 1.69
Modify | 25.759 | 25.759 | 25.759 | 0.0 | 27.14
Other | | 0.01796 | | | 0.02
Nlocal: 586 ave 586 max 586 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5760 ave 5760 max 5760 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 208474 ave 208474 max 208474 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 208474
Ave neighs/atom = 355.75768
Ave special neighs/atom = 0
Neighbor list builds = 400
Dangerous builds not checked
Created 2 atoms
using lattice units in orthogonal box = (-12.121475 2.3124413 1.3986991) to (32.707053 18.273136 19.186879)
create_atoms CPU = 0.000 seconds
12 atoms in group grpH
Last active /omp style is pair_style reaxff/omp
Setting up Verlet run ...
Unit style : real
Current step : 10000
Time step : 0.5
Per MPI rank memory allocation (min/avg/max) = 255.1 | 255.1 | 255.1 Mbytes
Step Temp TotEng Press Volume v_qSi v_qO v_qH
10000 282.62647 -85855.006 -227.58898 12727.344 1.8105199 -0.91615534 0.34865299
10200 307.86195 -85824.465 -167.34237 12727.344 1.814885 -0.9183444 0.34886027
10400 329.37881 -85812.004 -1329.6149 12727.344 1.8169106 -0.92028852 0.37866336
10600 308.24564 -85847.366 -2071.3015 12727.344 1.7991756 -0.91156363 0.38322602
10800 299.17754 -85872.705 -256.95756 12727.344 1.8046281 -0.91432705 0.38441577
11000 293.90233 -85879.486 6265.7346 12727.344 1.823029 -0.92306846 0.36972764
11200 304.29358 -85854.678 -2216.8172 12727.344 1.8050553 -0.91473561 0.39065478
11400 318.17313 -85823.023 -545.65892 12727.344 1.7989948 -0.91150022 0.3840899
11600 290.41078 -85848.018 -2195.936 12727.344 1.7973377 -0.91091039 0.3917287
11800 293.27809 -85898.401 -770.94551 12727.344 1.8049332 -0.9146477 0.38979563
12000 304.65312 -85920.723 792.64705 12727.344 1.8143363 -0.91943181 0.39243752
Loop time of 91.8401 on 8 procs for 2000 steps with 588 atoms
Performance: 0.941 ns/day, 25.511 hours/ns, 21.777 timesteps/s, 12.805 katom-step/s
818.7% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 54.953 | 54.953 | 54.953 | 0.0 | 59.84
Bond | 0.00067727 | 0.00067727 | 0.00067727 | 0.0 | 0.00
Neigh | 10.664 | 10.664 | 10.664 | 0.0 | 11.61
Comm | 0.26449 | 0.26449 | 0.26449 | 0.0 | 0.29
Output | 1.1908 | 1.1908 | 1.1908 | 0.0 | 1.30
Modify | 24.753 | 24.753 | 24.753 | 0.0 | 26.95
Other | | 0.01441 | | | 0.02
Nlocal: 588 ave 588 max 588 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5762 ave 5762 max 5762 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 209560 ave 209560 max 209560 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 209560
Ave neighs/atom = 356.39456
Ave special neighs/atom = 0
Neighbor list builds = 400
Dangerous builds not checked
Created 2 atoms
using lattice units in orthogonal box = (-12.121475 2.3124413 1.3986991) to (32.707053 18.273136 19.186879)
create_atoms CPU = 0.000 seconds
14 atoms in group grpH
Last active /omp style is pair_style reaxff/omp
Setting up Verlet run ...
Unit style : real
Current step : 12000
Time step : 0.5
Per MPI rank memory allocation (min/avg/max) = 255.1 | 255.1 | 255.1 Mbytes
Step Temp TotEng Press Volume v_qSi v_qO v_qH
12000 303.61865 -85924.293 832.86876 12727.344 1.813849 -0.9195872 0.34731967 12200 292.19335 -85935.419 4765.1592 12727.344 1.8116241 -0.91823468 0.34073571
12400 279.68574 -85924.259 -169.208 12727.344 1.8039716 -0.91461257 0.34633415
12600 323.96439 -85891.128 -1523.9423 12727.344 1.8032942 -0.91489003 0.36323391
12800 297.4249 -85893.774 -682.59835 12727.344 1.8061091 -0.91634549 0.36455118
13000 306.902 -85941.305 1385.4549 12727.344 1.8031398 -0.91508458 0.37068893
13200 296.25045 -85962.882 -238.29012 12727.344 1.7995206 -0.91360362 0.37970291
13400 289.76907 -85980.159 405.38856 12727.344 1.8066286 -0.91695507 0.3741464
13600 313.43016 -85988.225 156.8334 12727.344 1.8075019 -0.91732318 0.37226622
13800 295.55907 -85982.742 1602.528 12727.344 1.8049479 -0.91621032 0.37676853
14000 316.16299 -85963.314 1113.5662 12727.344 1.8060789 -0.91677906 0.37685833
Loop time of 92.1278 on 8 procs for 2000 steps with 590 atoms
Performance: 0.938 ns/day, 25.591 hours/ns, 21.709 timesteps/s, 12.808 katom-step/s
818.7% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 54.642 | 54.642 | 54.642 | 0.0 | 59.31
Bond | 0.00061477 | 0.00061477 | 0.00061477 | 0.0 | 0.00
Neigh | 10.843 | 10.843 | 10.843 | 0.0 | 11.77
Comm | 0.28163 | 0.28163 | 0.28163 | 0.0 | 0.31
Output | 1.6003 | 1.6003 | 1.6003 | 0.0 | 1.74
Modify | 24.745 | 24.745 | 24.745 | 0.0 | 26.86
Other | | 0.01433 | | | 0.02
Nlocal: 590 ave 590 max 590 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5793 ave 5793 max 5793 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 210577 ave 210577 max 210577 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 210577
Ave neighs/atom = 356.91017
Ave special neighs/atom = 0
Neighbor list builds = 400
Dangerous builds not checked
Created 2 atoms
using lattice units in orthogonal box = (-12.121475 2.3124413 1.3986991) to (32.707053 18.273136 19.186879)
create_atoms CPU = 0.000 seconds
16 atoms in group grpH
Last active /omp style is pair_style reaxff/omp
Setting up Verlet run ...
Unit style : real
Current step : 14000
Time step : 0.5
Per MPI rank memory allocation (min/avg/max) = 255.2 | 255.2 | 255.2 Mbytes
Step Temp TotEng Press Volume v_qSi v_qO v_qH
14000 315.09307 -85966.221 1161.6961 12727.344 1.8055513 -0.91690551 0.33911635
14200 297.1207 -85986.866 1675.4978 12727.344 1.796191 -0.91189729 0.33124323
14400 302.3659 -86022.746 -1853.6825 12727.344 1.7975088 -0.91295584 0.34083501
14600 296.37094 -86033.763 -1362.0053 12727.344 1.8060315 -0.91709195 0.33782851
14800 313.17424 -86025.998 316.1817 12727.344 1.8038115 -0.91684615 0.35857021
15000 318.56003 -86085.229 1543.2308 12727.344 1.8019377 -0.91604225 0.36176182
15200 322.26402 -86113.102 -303.94532 12727.344 1.8017083 -0.91611294 0.36621046
15400 292.4987 -86134.274 5494.2429 12727.344 1.7977086 -0.91449644 0.37541113
15600 297.29132 -86162.404 1469.2314 12727.344 1.7957974 -0.91335319 0.37090829
15800 306.68158 -86187.653 -3921.8654 12727.344 1.7996371 -0.91539507 0.37383696
16000 281.88366 -86191.858 2091.8856 12727.344 1.8094246 -0.92021178 0.37198715
Loop time of 93.1671 on 8 procs for 2000 steps with 592 atoms
Performance: 0.927 ns/day, 25.880 hours/ns, 21.467 timesteps/s, 12.708 katom-step/s
819.5% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 55.186 | 55.186 | 55.186 | 0.0 | 59.23
Bond | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.00
Neigh | 10.959 | 10.959 | 10.959 | 0.0 | 11.76
Comm | 0.27825 | 0.27825 | 0.27825 | 0.0 | 0.30
Output | 1.4357 | 1.4357 | 1.4357 | 0.0 | 1.54
Modify | 25.292 | 25.292 | 25.292 | 0.0 | 27.15
Other | | 0.01459 | | | 0.02
Nlocal: 592 ave 592 max 592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5808 ave 5808 max 5808 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 211171 ave 211171 max 211171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 211171
Ave neighs/atom = 356.70777
Ave special neighs/atom = 0
Neighbor list builds = 400
Dangerous builds not checked
Created 2 atoms
using lattice units in orthogonal box = (-12.121475 2.3124413 1.3986991) to (32.707053 18.273136 19.186879)
create_atoms CPU = 0.000 seconds
18 atoms in group grpH
Last active /omp style is pair_style reaxff/omp
Setting up Verlet run ...
Unit style : real
Current step : 16000
Time step : 0.5
Per MPI rank memory allocation (min/avg/max) = 255.2 | 255.2 | 255.2 Mbytes
Step Temp TotEng Press Volume v_qSi v_qO v_qH
16000 280.93296 -86196.96 2122.2981 12727.344 1.808925 -0.9204392 0.34083659
16200 311.8856 -86148.691 -2980.0789 12727.344 1.7927805 -0.91255743 0.34490032
16400 305.60583 -86139.875 -654.34844 12727.344 1.7933364 -0.91273264 0.342708
16600 311.51927 -86189.409 3806.3203 12727.344 1.7928865 -0.91252507 0.34307932
16800 310.68216 -86241.112 -360.31782 12727.344 1.8055836 -0.91930939 0.35237569
17000 291.22129 -86286.424 -1465.2314 12727.344 1.8003828 -0.91698328 0.35822716
17200 308.68889 -86320.662 2166.6327 12727.344 1.8163745 -0.92538086 0.36679667
17400 292.36729 -86345.532 -1485.1848 12727.344 1.7899034 -0.91216126 0.36713698
17600 309.18592 -86358.371 -514.06055 12727.344 1.8022321 -0.91854202 0.37175394
17800 305.75108 -86348.353 -931.49926 12727.344 1.794608 -0.91469642 0.37103876
18000 291.63551 -86324.476 6238.8112 12727.344 1.8074381 -0.92087808 0.36605912
Loop time of 89.3169 on 8 procs for 2000 steps with 594 atoms
Performance: 0.967 ns/day, 24.810 hours/ns, 22.392 timesteps/s, 13.301 katom-step/s
818.4% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 53.42 | 53.42 | 53.42 | 0.0 | 59.81
Bond | 0.00063397 | 0.00063397 | 0.00063397 | 0.0 | 0.00
Neigh | 10.098 | 10.098 | 10.098 | 0.0 | 11.31
Comm | 0.26007 | 0.26007 | 0.26007 | 0.0 | 0.29
Output | 1.2982 | 1.2982 | 1.2982 | 0.0 | 1.45
Modify | 24.227 | 24.227 | 24.227 | 0.0 | 27.12
Other | | 0.01352 | | | 0.02
Nlocal: 594 ave 594 max 594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5806 ave 5806 max 5806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 211692 ave 211692 max 211692 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 211692
Ave neighs/atom = 356.38384
Ave special neighs/atom = 0
Neighbor list builds = 400
Dangerous builds not checked
Created 2 atoms
using lattice units in orthogonal box = (-12.121475 2.3124413 1.3986991) to (32.707053 18.273136 19.186879)
create_atoms CPU = 0.000 seconds
20 atoms in group grpH
Last active /omp style is pair_style reaxff/omp
Setting up Verlet run ...
Unit style : real
Current step : 18000
Time step : 0.5
Per MPI rank memory allocation (min/avg/max) = 255.2 | 255.2 | 255.2 Mbytes
Step Temp TotEng Press Volume v_qSi v_qO v_qH
18000 290.65522 -86328.62 6270.381 12727.344 1.8069974 -0.9210608 0.33719238
18200 322.11728 -86300.933 -505.7644 12727.344 1.7881959 -0.91230203 0.34951801
18400 353.18016 -86345.839 799.47479 12727.344 1.7898562 -0.91385989 0.36349025
18600 337.90249 -86408.287 524.31928 12727.344 1.8005387 -0.91889237 0.35756233
18800 293.51935 -86465.271 4146.4115 12727.344 1.798455 -0.91865933 0.37309113
19000 303.11522 -86507.961 -1376.872 12727.344 1.7907372 -0.914097 0.35958495
19200 281.14986 -86524.691 496.01096 12727.344 1.7979495 -0.9173324 0.35246655
19400 322.403 -86501.992 -2174.4955 12727.344 1.7870345 -0.91248097 0.36410318
19600 309.92248 -86495.817 -921.99701 12727.344 1.7954784 -0.91683409 0.36662224
19800 308.18909 -86518.767 -4171.891 12727.344 1.7980166 -0.918021 0.36504346
20000 296.86955 -86551.889 -613.58896 12727.344 1.7888604 -0.91334167 0.36309975
Loop time of 88.2908 on 8 procs for 2000 steps with 596 atoms
Performance: 0.979 ns/day, 24.525 hours/ns, 22.652 timesteps/s, 13.501 katom-step/s
817.6% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 52.65 | 52.65 | 52.65 | 0.0 | 59.63
Bond | 0.00060594 | 0.00060594 | 0.00060594 | 0.0 | 0.00
Neigh | 9.6441 | 9.6441 | 9.6441 | 0.0 | 10.92
Comm | 0.25204 | 0.25204 | 0.25204 | 0.0 | 0.29
Output | 1.1865 | 1.1865 | 1.1865 | 0.0 | 1.34
Modify | 24.543 | 24.543 | 24.543 | 0.0 | 27.80
Other | | 0.0138 | | | 0.02
Nlocal: 596 ave 596 max 596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5832 ave 5832 max 5832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 212157 ave 212157 max 212157 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212157
Ave neighs/atom = 355.96812
Ave special neighs/atom = 0
Neighbor list builds = 400
Dangerous builds not checked