LAMMPS (11 Aug 2017)
Lattice spacing in x,y,z = 5.61687 5.61687 5.61687
Created orthogonal box = (0 0 0) to (56.1687 56.1687 56.1687)
1 by 1 by 1 MPI processor grid
Created 4000 atoms
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13.1448
ghost atom cutoff = 13.1448
binsize = 6.5724, bins = 9 9 9
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: half, newton off
pair build: half/bin/newtoff
stencil: half/bin/3d/newtoff
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 313.15 -6838.3968 0 -6676.526 975.68002 177207.63
1000 321.92317 -6664.5982 0 -6498.1925 -421.71906 181554.22
Loop time of 608.216 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.142 ns/day, 168.949 hours/ns, 1.644 timesteps/s
20.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 594.01 | 594.01 | 594.01 | 0.0 | 97.66
Neigh | 5.7503 | 5.7503 | 5.7503 | 0.0 | 0.95
Comm | 1.8733 | 1.8733 | 1.8733 | 0.0 | 0.31
Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00
Modify | 5.1378 | 5.1378 | 5.1378 | 0.0 | 0.84
Other | | 1.442 | | | 0.24
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 513153 ave 513153 max 513153 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 513153
Ave neighs/atom = 128.288
Neighbor list builds = 8
Dangerous builds = 0
flag: Temp = 0, Press = 0
Setting up Verlet run ...
Unit style : metal
Current step : 1000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1000 321.92317 -6664.5982 0 -6498.1925 -421.71906 181554.22
2000 302.71427 -6676.2832 0 -6519.8067 179.26574 180582.04
Loop time of 615.884 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.140 ns/day, 171.079 hours/ns, 1.624 timesteps/s
20.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 603.34 | 603.34 | 603.34 | 0.0 | 97.96
Neigh | 5.9729 | 5.9729 | 5.9729 | 0.0 | 0.97
Comm | 1.1199 | 1.1199 | 1.1199 | 0.0 | 0.18
Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00
Modify | 4.6953 | 4.6953 | 4.6953 | 0.0 | 0.76
Other | | 0.751 | | | 0.12
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 513874 ave 513874 max 513874 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 513874
Ave neighs/atom = 128.469
Neighbor list builds = 8
Dangerous builds = 0
flag: Temp = 0, Press = 0
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
2000 302.71427 -6676.2832 0 -6519.8067 179.26574 180582.04
3000 322.18205 -6667.2516 0 -6500.7121 -81.497066 181117.84
Loop time of 698.277 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.124 ns/day, 193.966 hours/ns, 1.432 timesteps/s
18.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 682.88 | 682.88 | 682.88 | 0.0 | 97.79
Neigh | 6.4034 | 6.4034 | 6.4034 | 0.0 | 0.92
Comm | 1.7464 | 1.7464 | 1.7464 | 0.0 | 0.25
Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00
Modify | 6.3921 | 6.3921 | 6.3921 | 0.0 | 0.92
Other | | 0.8557 | | | 0.12
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 513346 ave 513346 max 513346 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 513346
Ave neighs/atom = 128.337
Neighbor list builds = 8
Dangerous builds = 0
flag: Temp = 0, Press = 0
Setting up Verlet run ...
Unit style : metal
Current step : 3000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
3000 322.18205 -6667.2516 0 -6500.7121 -81.497066 181117.84
4000 312.13568 -6673.3197 0 -6511.9733 20.440269 180846.06
Loop time of 693.357 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.125 ns/day, 192.599 hours/ns, 1.442 timesteps/s
18.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 677.97 | 677.97 | 677.97 | 0.0 | 97.78
Neigh | 7.0279 | 7.0279 | 7.0279 | 0.0 | 1.01
Comm | 2.281 | 2.281 | 2.281 | 0.0 | 0.33
Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00
Modify | 5.4256 | 5.4256 | 5.4256 | 0.0 | 0.78
Other | | 0.6529 | | | 0.09
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 513480 ave 513480 max 513480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 513480
Ave neighs/atom = 128.37
Neighbor list builds = 8
Dangerous builds = 0
flag: Temp = 0, Press = 0
Setting up Verlet run ...
Unit style : metal
Current step : 4000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
4000 312.13568 -6673.3197 0 -6511.9733 20.440269 180846.06
5000 314.36778 -6671.9183 0 -6509.418 -66.871937 180976.61
Loop time of 756.67 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.114 ns/day, 210.186 hours/ns, 1.322 timesteps/s
16.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 739.19 | 739.19 | 739.19 | 0.0 | 97.69
Neigh | 7.2191 | 7.2191 | 7.2191 | 0.0 | 0.95
Comm | 2.1777 | 2.1777 | 2.1777 | 0.0 | 0.29
Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00
Modify | 7.2457 | 7.2457 | 7.2457 | 0.0 | 0.96
Other | | 0.8337 | | | 0.11
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 514694 ave 514694 max 514694 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 514694
Ave neighs/atom = 128.673
Neighbor list builds = 8
Dangerous builds = 0
flag: Temp = 308.608510195521, Press = -9.25115491121258
Setting up Verlet run ...
Unit style : metal
Current step : 5000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
5000 314.36778 -6671.9183 0 -6509.418 -66.871937 180976.61
6000 310.99536 -6669.9139 0 -6509.1569 180.72715 180721.2
Loop time of 772.378 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.112 ns/day, 214.549 hours/ns, 1.295 timesteps/s
16.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 754.86 | 754.86 | 754.86 | 0.0 | 97.73
Neigh | 8.0081 | 8.0081 | 8.0081 | 0.0 | 1.04
Comm | 2.1279 | 2.1279 | 2.1279 | 0.0 | 0.28
Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00
Modify | 6.2739 | 6.2739 | 6.2739 | 0.0 | 0.81
Other | | 1.113 | | | 0.14
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 514060 ave 514060 max 514060 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 514060
Ave neighs/atom = 128.515
Neighbor list builds = 9
Dangerous builds = 0
flag: Temp = 313.262513907085, Press = -0.480890475601772
Setting up Verlet run ...
Unit style : metal
Current step : 6000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
6000 310.99536 -6669.9139 0 -6509.1569 180.72715 180721.2
7000 310.17105 -6668.3726 0 -6508.0417 -252.08403 181249.55
Loop time of 759.008 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.114 ns/day, 210.836 hours/ns, 1.318 timesteps/s
16.6% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 744.15 | 744.15 | 744.15 | 0.0 | 98.04
Neigh | 7.3114 | 7.3114 | 7.3114 | 0.0 | 0.96
Comm | 2.1486 | 2.1486 | 2.1486 | 0.0 | 0.28
Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00
Modify | 4.4707 | 4.4707 | 4.4707 | 0.0 | 0.59
Other | | 0.9256 | | | 0.12
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 513723 ave 513723 max 513723 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 513723
Ave neighs/atom = 128.431
Neighbor list builds = 8
Dangerous builds = 0
flag: Temp = 313.018363446517, Press = -3.43203315089782
Setting up Verlet run ...
Unit style : metal
Current step : 7000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
7000 310.17105 -6668.3726 0 -6508.0417 -252.08403 181249.55
8000 309.19856 -6668.278 0 -6508.4498 388.67641 180505.9
Loop time of 747.719 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.116 ns/day, 207.700 hours/ns, 1.337 timesteps/s
16.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 730.02 | 730.02 | 730.02 | 0.0 | 97.63
Neigh | 6.698 | 6.698 | 6.698 | 0.0 | 0.90
Comm | 2.3809 | 2.3809 | 2.3809 | 0.0 | 0.32
Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00
Modify | 7.4368 | 7.4368 | 7.4368 | 0.0 | 0.99
Other | | 1.184 | | | 0.16
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 514405 ave 514405 max 514405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 514405
Ave neighs/atom = 128.601
Neighbor list builds = 8
Dangerous builds = 0
flag: Temp = 313.232826963452, Press = 2.53829851452605
Setting up Verlet run ...
Unit style : metal
Current step : 8000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
8000 309.19856 -6668.278 0 -6508.4498 388.67641 180505.9
9000 307.09058 -6670.1485 0 -6511.4099 -265.77845 181212.93
Loop time of 789.249 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.109 ns/day, 219.236 hours/ns, 1.267 timesteps/s
15.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 770.8 | 770.8 | 770.8 | 0.0 | 97.66
Neigh | 8.6004 | 8.6004 | 8.6004 | 0.0 | 1.09
Comm | 2.8587 | 2.8587 | 2.8587 | 0.0 | 0.36
Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00
Modify | 6.1218 | 6.1218 | 6.1218 | 0.0 | 0.78
Other | | 0.8679 | | | 0.11
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 512933 ave 512933 max 512933 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 512933
Ave neighs/atom = 128.233
Neighbor list builds = 9
Dangerous builds = 0
flag: Temp = 312.805680670323, Press = -3.52787829176877
Setting up Verlet run ...
Unit style : metal
Current step : 9000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
9000 307.09058 -6670.1485 0 -6511.4099 -265.77845 181212.93
10000 317.45318 -6669.6427 0 -6505.5476 60.177483 180882.05
Loop time of 836.063 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.103 ns/day, 232.240 hours/ns, 1.196 timesteps/s
15.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 816.38 | 816.38 | 816.38 | 0.0 | 97.65
Neigh | 7.4079 | 7.4079 | 7.4079 | 0.0 | 0.89
Comm | 2.416 | 2.416 | 2.416 | 0.0 | 0.29
Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00
Modify | 7.7034 | 7.7034 | 7.7034 | 0.0 | 0.92
Other | | 2.159 | | | 0.26
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 513556 ave 513556 max 513556 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 513556
Ave neighs/atom = 128.389
Neighbor list builds = 8
Dangerous builds = 0
flag: Temp = 312.916280338424, Press = 0.51996680122229
Setting up Verlet run ...
Unit style : metal
Current step : 10000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
10000 317.45318 -6669.6427 0 -6505.5476 60.177483 180882.05
11000 311.28542 -6670.0042 0 -6509.0973 28.090039 180897.99
Loop time of 792.809 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.109 ns/day, 220.225 hours/ns, 1.261 timesteps/s
15.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 775.18 | 775.18 | 775.18 | 0.0 | 97.78
Neigh | 8.5034 | 8.5034 | 8.5034 | 0.0 | 1.07
Comm | 1.6403 | 1.6403 | 1.6403 | 0.0 | 0.21
Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00
Modify | 6.2766 | 6.2766 | 6.2766 | 0.0 | 0.79
Other | | 1.209 | | | 0.15
Nlo 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 513779 ave 513779 max 513779 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 513779
Ave neighs/atom = 128.445
Neighbor list builds = 9
Dangerous builds = 0
flag: Temp = 332.824593174366, Press = 1.37749133847193
Setting up Verlet run ...
Unit style : metal
Current step : 11000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
11000 329.43905 -6660.2663 0 -6489.9756 -103.29292 181280.41
12000 337.0619 -6659.0391 0 -6484.8079 53.615956 181145.61
Loop time of 791.319 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.109 ns/day, 219.811 hours/ns, 1.264 timesteps/s
15.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 771.93 | 771.93 | 771.93 | 0.0 | 97.55
Neigh | 8.7867 | 8.7867 | 8.7867 | 0.0 | 1.11
Comm | 2.5095 | 2.5095 | 2.5095 | 0.0 | 0.32
Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00
Modify | 6.776 | 6.776 | 6.776 | 0.0 | 0.86
Other | | 1.316 | | | 0.17
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 512872 ave 512872 max 512872 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 512872
Ave neighs/atom = 128.218
Neighbor list builds = 9
Dangerous builds = 0
flag: Temp = 332.89469748728, Press = 0.00652626991114938
Setting up Verlet run ...
Unit style : metal
Current step : 12000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
12000 337.0619 -6659.0391 0 -6484.8079 53.615956 181145.61
13000 327.01086 -6660.1477 0 -6491.1121 -10.140973 181166.2
Loop time of 801.196 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.108 ns/day, 222.554 hours/ns, 1.248 timesteps/s
15.6% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 779.75 | 779.75 | 779.75 | 0.0 | 97.32
Neigh | 9.5183 | 9.5183 | 9.5183 | 0.0 | 1.19
Comm | 2.3991 | 2.3991 | 2.3991 | 0.0 | 0.30
Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00
Modify | 8.2889 | 8.2889 | 8.2889 | 0.0 | 1.03
Other | | 1.236 | | | 0.15
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 513530 ave 513530 max 513530 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 513530
Ave neighs/atom = 128.382
Neighbor list builds = 10
Dangerous builds = 0
flag: Temp = 332.886534950633, Press = 2.43054840352812
Setting up Verlet run ...
Unit style : metal
Current step : 13000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
13000 327.01086 -6660.1477 0 -6491.1121 -10.140973 181166.2
14000 330.61499 -6657.1551 0 -6486.2564 -199.88916 181461.04
Loop time of 762.939 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.113 ns/day, 211.928 hours/ns, 1.311 timesteps/s
16.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 745.88 | 745.88 | 745.88 | 0.0 | 97.76
Neigh | 8.1707 | 8.1707 | 8.1707 | 0.0 | 1.07
Comm | 2.2896 | 2.2896 | 2.2896 | 0.0 | 0.30
Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00
Modify | 5.8789 | 5.8789 | 5.8789 | 0.0 | 0.77
Other | | 0.7193 | | | 0.09
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 512205 ave 512205 max 512205 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 512205
Ave neighs/atom = 128.051
Neighbor list builds = 9
Dangerous builds = 0
flag: Temp = 332.788535548007, Press = -1.54431088415632
Setting up Verlet run ...
Unit style : metal
Current step : 14000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
14000 330.61499 -6657.1551 0 -6486.2564 -199.88916 181461.04
15000 335.06771 -6663.5579 0 -6490.3576 243.8261 180848.6
Loop time of 749.558 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.115 ns/day, 208.211 hours/ns, 1.334 timesteps/s
16.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 730.48 | 730.48 | 730.48 | 0.0 | 97.45
Neigh | 7.9133 | 7.9133 | 7.9133 | 0.0 | 1.06
Comm | 3.071 | 3.071 | 3.071 | 0.0 | 0.41
Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00
Modify | 7.3609 | 7.3609 | 7.3609 | 0.0 | 0.98
Other | | 0.7336 | | | 0.10
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 513241 ave 513241 max 513241 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 513241
Ave neighs/atom = 128.31
Neighbor list builds = 9
Dangerous builds = 0
flag: Temp = 332.851738518125, Press = 1.11817473765178
Setting up Verlet run ...
Unit style : metal
Current step : 15000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
15000 335.06771 -6663.5579 0 -6490.3576 243.8261 180848.6
16000 330.14366 -6660.9941 0 -6490.3391 -187.82681 181380.1
Loop time of 892.942 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.097 ns/day, 248.040 hours/ns, 1.120 timesteps/s
14.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 872.8 | 872.8 | 872.8 | 0.0 | 97.74
Neigh | 9.3999 | 9.3999 | 9.3999 | 0.0 | 1.05
Comm | 2.1012 | 2.1012 | 2.1012 | 0.0 | 0.24
Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00
Modify | 6.9514 | 6.9514 | 6.9514 | 0.0 | 0.78
Other | | 1.693 | | | 0.19
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 513691 ave 513691 max 513691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 513691
Ave neighs/atom = 128.423
Neighbor list builds = 9
Dangerous builds = 0
flag: Temp = 333.002312142762, Press = 0.487093052113685
Setting up Verlet run ...
Unit style : metal
Current step : 16000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
16000 330.14366 -6660.9941 0 -6490.3391 -187.82681 181380.1
17000 331.63054 -6659.7014 0 -6488.2778 126.84284 181041.53
Loop time of 910.715 on 1 procs for s for 1000 steps with 4000 atoms
Performance: 0.097 ns/day, 246.216 hours/ns, 1.128 timesteps/s
14.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 865.99 | 865.99 | 865.99 | 0.0 | 97.70
Neigh | 8.0399 | 8.0399 | 8.0399 | 0.0 | 0.91
Comm | 1.977 | 1.977 | 1.977 | 0.0 | 0.22
Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00
Modify | 8.8509 | 8.8509 | 8.8509 | 0.0 | 1.00
Other | | 1.52 | | | 0.17
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 514380 ave 514380 max 514380 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 514380
Ave neighs/atom = 128.595
Neighbor list builds = 7
Dangerous builds = 0
flag: Temp = 272.909379339279, Press = -0.162167816884642
Setting up Verlet run ...
Unit style : metal
Current step : 17000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
17000 271.28956 -6695.6478 0 -6555.4152 193.04613 180124.76
18000 272.4687 -6691.4018 0 -6550.5597 44.33746 180373.6
Loop time of 875.166 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.099 ns/day, 243.102 hours/ns, 1.143 timesteps/s
14.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 857.62 | 857.62 | 857.62 | 0.0 | 98.00
Neigh | 7.0238 | 7.0238 | 7.0238 | 0.0 | 0.80
Comm | 2.0774 | 2.0774 | 2.0774 | 0.0 | 0.24
Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00
Modify | 6.8859 | 6.8859 | 6.8859 | 0.0 | 0.79
Other | | 1.556 | | | 0.18
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 514281 ave 514281 max 514281 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 514281
Ave neighs/atom = 128.57
Neighbor list builds = 7
Dangerous builds = 0
flag: Temp = 272.975928323238, Press = -0.715865115906685
Setting up Verlet run ...
Unit style : metal
Current step : 18000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
18000 272.4687 -6691.4018 0 -6550.5597 44.33746 180373.6
19000 271.83501 -6694.1764 0 -6553.6618 -123.04705 180508.74
Loop time of 871.498 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.099 ns/day, 242.083 hours/ns, 1.147 timesteps/s
14.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 852.12 | 852.12 | 852.12 | 0.0 | 97.78
Neigh | 6.9739 | 6.9739 | 6.9739 | 0.0 | 0.80
Comm | 2.207 | 2.207 | 2.207 | 0.0 | 0.25
Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00
Modify | 8.4341 | 8.4341 | 8.4341 | 0.0 | 0.97
Other | | 1.763 | | | 0.20
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 514775 ave 514775 max 514775 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 514775
Ave neighs/atom = 128.694
Neighbor list builds = 7
Dangerous builds = 0
flag: Temp = 273.006381920693, Press = -0.249555949906941
Setting up Verlet run ...
Unit style : metal
Current step : 19000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
19000 271.83501 -6694.1764 0 -6553.6618 -123.04705 180508.74
20000 275.70605 -6690.9988 0 -6548.4832 -27.434042 180471.04
Loop time of 923.492 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.094 ns/day, 256.526 hours/ns, 1.083 timesteps/s
13.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 903.98 | 903.98 | 903.98 | 0.0 | 97.89
Neigh | 7.6397 | 7.6397 | 7.6397 | 0.0 | 0.83
Comm | 2.7941 | 2.7941 | 2.7941 | 0.0 | 0.30
Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00
Modify | 7.6276 | 7.6276 | 7.6276 | 0.0 | 0.83
Other | | 1.446 | | | 0.16
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 514863 ave 514863 max 514863 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 514863
Ave neighs/atom = 128.716
Neighbor list builds = 7
Dangerous builds = 0
180395.871459794
ALL DONE
Total wall time: 4:17:24