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LAMMPS (31 Aug 2021)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.7183848 6.7183848 6.7183848)
1 by 1 by 2 MPI processor grid
Created 256 atoms
using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.7183848 6.7183848 6.7183848)
create_atoms CPU = 0.003 seconds
Neighbor list info ...
update every 20 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 5 5 5
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : lj
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6218056 -5.0244179
10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
Loop time of 0.00330899 on 2 procs for 10 steps with 256 atoms
Performance: 1305535.501 tau/day, 3022.073 timesteps/s
75.7% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0013522 | 0.0013813 | 0.0014104 | 0.1 | 41.74
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00049139 | 0.00054241 | 0.00059342 | 0.0 | 16.39
Output | 3.6986e-05 | 0.00056588 | 0.0010948 | 0.0 | 17.10
Modify | 4.3909e-05 | 4.3924e-05 | 4.3939e-05 | 0.0 | 1.33
Other | | 0.0007755 | | | 23.44
Nlocal: 128.000 ave 128 max 128 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost: 1109.00 ave 1109 max 1109 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Neighs: 4992.00 ave 4992 max 4992 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9984
Ave neighs/atom = 39.000000
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
Unit style : lj
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press
10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
20 0.6239063 -5.557644 0 -4.6254403 0.97451173
Loop time of 0.00648485 on 2 procs for 10 steps with 256 atoms
Performance: 666168.017 tau/day, 1542.056 timesteps/s
44.3% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0022373 | 0.0024405 | 0.0026437 | 0.4 | 37.63
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0024446 | 0.0026464 | 0.0028481 | 0.4 | 40.81
Output | 3.9069e-05 | 0.00059734 | 0.0011556 | 0.0 | 9.21
Modify | 4.869e-05 | 4.912e-05 | 4.9551e-05 | 0.0 | 0.76
Other | | 0.0007515 | | | 11.59
Nlocal: 128.000 ave 134 max 122 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 1109.00 ave 1115 max 1103 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 4976.00 ave 5205 max 4747 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 9952
Ave neighs/atom = 38.875000
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
Unit style : lj
Current step : 20
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press
20 0.6239063 -5.5404291 0 -4.6082254 1.0394285
21 0.63845863 -5.5628733 0 -4.6089263 0.99398278
Loop time of 0.00128072 on 2 procs for 1 steps with 256 atoms
Performance: 337310.921 tau/day, 780.812 timesteps/s
60.2% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00047351 | 0.00049064 | 0.00050777 | 0.0 | 38.31
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 7.6767e-05 | 9.3655e-05 | 0.00011054 | 0.0 | 7.31
Output | 5.4217e-05 | 0.00026297 | 0.00047172 | 0.0 | 20.53
Modify | 1.1554e-05 | 1.2026e-05 | 1.2498e-05 | 0.0 | 0.94
Other | | 0.0004214 | | | 32.91
Nlocal: 128.000 ave 135 max 121 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 1109.00 ave 1116 max 1102 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 4852.50 ave 5106 max 4599 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 9705
Ave neighs/atom = 37.910156
Neighbor list builds = 0
Dangerous builds not checked
Force on 1 atom via extract_atom: -18.109
Force on 1 atom via extract_variable: -18.109
Force on 1 atom via extract_atom: 26.9581
Force on 1 atom via extract_variable: 26.9581
Setting up Verlet run ...
Unit style : lj
Current step : 21
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press
21 0.63845863 -5.5628733 0 -4.6089263 0.99398278
31 0.7494946 -5.7306417 0 -4.6107913 0.41043597
Loop time of 0.00784933 on 2 procs for 10 steps with 256 atoms
Performance: 550365.761 tau/day, 1273.995 timesteps/s
59.6% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0019235 | 0.0033403 | 0.0047572 | 2.5 | 42.56
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0016948 | 0.003118 | 0.0045411 | 2.5 | 39.72
Output | 3.6445e-05 | 0.00064636 | 0.0012563 | 0.0 | 8.23
Modify | 6.2842e-05 | 6.3209e-05 | 6.3577e-05 | 0.0 | 0.81
Other | | 0.0006814 | | | 8.68
Nlocal: 128.000 ave 135 max 121 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 1109.00 ave 1116 max 1102 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 4844.00 ave 5096 max 4592 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 9688
Ave neighs/atom = 37.843750
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
Unit style : lj
Current step : 31
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press
31 0.7494946 -5.7306417 0 -4.6107913 0.41043597
51 0.71349216 -5.6772387 0 -4.6111811 0.52117681
Loop time of 0.00696051 on 2 procs for 20 steps with 256 atoms
Performance: 1241287.730 tau/day, 2873.351 timesteps/s
79.2% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0028267 | 0.0036088 | 0.004391 | 1.3 | 51.85
Neigh | 0.00040272 | 0.00040989 | 0.00041707 | 0.0 | 5.89
Comm | 0.00081061 | 0.0015825 | 0.0023544 | 1.9 | 22.74
Output | 3.6006e-05 | 0.00062106 | 0.0012061 | 0.0 | 8.92
Modify | 6.8937e-05 | 7.1149e-05 | 7.336e-05 | 0.0 | 1.02
Other | | 0.0006671 | | | 9.58
Nlocal: 128.000 ave 132 max 124 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 1100.00 ave 1101 max 1099 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 4850.00 ave 4953 max 4747 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 9700
Ave neighs/atom = 37.890625
Neighbor list builds = 1
Dangerous builds not checked
Setting up Verlet run ...
Unit style : lj
Current step : 51
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press
51 0.71349216 -5.6772387 0 -4.6111811 0.52117681
61 0.78045421 -5.7781094 0 -4.6120011 0.093808941
Loop time of 0.00155862 on 2 procs for 10 steps with 256 atoms
Performance: 2771678.197 tau/day, 6415.922 timesteps/s
95.0% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0012369 | 0.001266 | 0.001295 | 0.1 | 81.22
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00019462 | 0.00022315 | 0.00025169 | 0.0 | 14.32
Output | 2.0217e-05 | 2.1945e-05 | 2.3673e-05 | 0.0 | 1.41
Modify | 2.562e-05 | 2.5759e-05 | 2.5898e-05 | 0.0 | 1.65
Other | | 2.181e-05 | | | 1.40
Nlocal: 128.000 ave 132 max 124 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 1100.00 ave 1101 max 1099 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 4850.00 ave 4953 max 4747 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 9700
Ave neighs/atom = 37.890625
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
Unit style : lj
Current step : 61
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press
61 0.78045421 -5.7781094 0 -4.6120011 0.093808941
81 0.77743907 -5.7735004 0 -4.6118971 0.090822641
Loop time of 0.00351607 on 2 procs for 20 steps with 256 atoms
Performance: 2457288.612 tau/day, 5688.168 timesteps/s
97.9% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0023896 | 0.0024147 | 0.0024397 | 0.1 | 68.67
Neigh | 0.00037331 | 0.00040456 | 0.0004358 | 0.0 | 11.51
Comm | 0.00050571 | 0.00051343 | 0.00052116 | 0.0 | 14.60
Output | 2.6424e-05 | 5.6547e-05 | 8.667e-05 | 0.0 | 1.61
Modify | 5.0287e-05 | 5.1071e-05 | 5.1856e-05 | 0.0 | 1.45
Other | | 7.58e-05 | | | 2.16
Nlocal: 128.000 ave 128 max 128 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost: 1088.50 ave 1092 max 1085 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 4850.50 ave 4851 max 4850 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 9701
Ave neighs/atom = 37.894531
Neighbor list builds = 1
Dangerous builds not checked
Deleted 256 atoms, new total = 0
Setting up Verlet run ...
Unit style : lj
Current step : 81
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press
81 0.6239063 -5.5404291 0 -4.6082254 1.0394285
91 0.75393007 -5.7375259 0 -4.6110484 0.39357367
Loop time of 0.0109747 on 2 procs for 10 steps with 256 atoms
Performance: 393631.731 tau/day, 911.185 timesteps/s
53.5% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0012057 | 0.0012732 | 0.0013407 | 0.2 | 11.60
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00018882 | 0.00025686 | 0.00032489 | 0.0 | 2.34
Output | 2.1943e-05 | 0.0047067 | 0.0093915 | 6.8 | 42.89
Modify | 2.4614e-05 | 2.5439e-05 | 2.6264e-05 | 0.0 | 0.23
Other | | 0.004712 | | | 42.94
Nlocal: 128.000 ave 135 max 121 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 1109.00 ave 1116 max 1102 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 4852.50 ave 5106 max 4599 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 9705
Ave neighs/atom = 37.910156
Neighbor list builds = 0
Dangerous builds not checked
Total wall time: 0:00:00
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