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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 1 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 = 0.001 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) = 2.630 | 2.630 | 2.630 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 0.00239712 on 1 procs for 10 steps with 256 atoms
Performance: 1802163.347 tau/day, 4171.674 timesteps/s
97.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0020572 | 0.0020572 | 0.0020572 | 0.0 | 85.82
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00018731 | 0.00018731 | 0.00018731 | 0.0 | 7.81
Output | 4.478e-05 | 4.478e-05 | 4.478e-05 | 0.0 | 1.87
Modify | 6.3637e-05 | 6.3637e-05 | 6.3637e-05 | 0.0 | 2.65
Other | | 4.419e-05 | | | 1.84
Nlocal: 256.000 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1431.00 ave 1431 max 1431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9984.00 ave 9984 max 9984 min
Histogram: 1 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) = 2.630 | 2.630 | 2.630 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 0.00329271 on 1 procs for 10 steps with 256 atoms
Performance: 1311987.619 tau/day, 3037.008 timesteps/s
96.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0029015 | 0.0029015 | 0.0029015 | 0.0 | 88.12
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00021807 | 0.00021807 | 0.00021807 | 0.0 | 6.62
Output | 4.9163e-05 | 4.9163e-05 | 4.9163e-05 | 0.0 | 1.49
Modify | 7.0573e-05 | 7.0573e-05 | 7.0573e-05 | 0.0 | 2.14
Other | | 5.339e-05 | | | 1.62
Nlocal: 256.000 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1431.00 ave 1431 max 1431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9952.00 ave 9952 max 9952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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) = 2.630 | 2.630 | 2.630 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 0.000638039 on 1 procs for 1 steps with 256 atoms
Performance: 677074.599 tau/day, 1567.302 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00042876 | 0.00042876 | 0.00042876 | 0.0 | 67.20
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 5.2872e-05 | 5.2872e-05 | 5.2872e-05 | 0.0 | 8.29
Output | 0.00012218 | 0.00012218 | 0.00012218 | 0.0 | 19.15
Modify | 1.3762e-05 | 1.3762e-05 | 1.3762e-05 | 0.0 | 2.16
Other | | 2.047e-05 | | | 3.21
Nlocal: 256.000 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1431.00 ave 1431 max 1431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9705.00 ave 9705 max 9705 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9705
Ave neighs/atom = 37.910156
Neighbor list builds = 0
Dangerous builds not checked
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) = 2.630 | 2.630 | 2.630 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 0.00281277 on 1 procs for 10 steps with 256 atoms
Performance: 1535852.558 tau/day, 3555.214 timesteps/s
92.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0024599 | 0.0024599 | 0.0024599 | 0.0 | 87.45
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00020234 | 0.00020234 | 0.00020234 | 0.0 | 7.19
Output | 3.6436e-05 | 3.6436e-05 | 3.6436e-05 | 0.0 | 1.30
Modify | 6.7542e-05 | 6.7542e-05 | 6.7542e-05 | 0.0 | 2.40
Other | | 4.655e-05 | | | 1.65
Nlocal: 256.000 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1431.00 ave 1431 max 1431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9688.00 ave 9688 max 9688 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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) = 2.630 | 2.630 | 2.630 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 0.00560916 on 1 procs for 20 steps with 256 atoms
Performance: 1540338.414 tau/day, 3565.598 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0044403 | 0.0044403 | 0.0044403 | 0.0 | 79.16
Neigh | 0.00056186 | 0.00056186 | 0.00056186 | 0.0 | 10.02
Comm | 0.00036797 | 0.00036797 | 0.00036797 | 0.0 | 6.56
Output | 3.676e-05 | 3.676e-05 | 3.676e-05 | 0.0 | 0.66
Modify | 0.00011282 | 0.00011282 | 0.00011282 | 0.0 | 2.01
Other | | 8.943e-05 | | | 1.59
Nlocal: 256.000 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1421.00 ave 1421 max 1421 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9700.00 ave 9700 max 9700 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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) = 2.630 | 2.630 | 2.630 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 0.00373815 on 1 procs for 10 steps with 256 atoms
Performance: 1155650.623 tau/day, 2675.117 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0030908 | 0.0030908 | 0.0030908 | 0.0 | 82.68
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00038189 | 0.00038189 | 0.00038189 | 0.0 | 10.22
Output | 4.1615e-05 | 4.1615e-05 | 4.1615e-05 | 0.0 | 1.11
Modify | 0.00013851 | 0.00013851 | 0.00013851 | 0.0 | 3.71
Other | | 8.533e-05 | | | 2.28
Nlocal: 256.000 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1421.00 ave 1421 max 1421 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9700.00 ave 9700 max 9700 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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) = 2.630 | 2.630 | 2.630 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 0.00612177 on 1 procs for 20 steps with 256 atoms
Performance: 1411356.519 tau/day, 3267.029 timesteps/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0047211 | 0.0047211 | 0.0047211 | 0.0 | 77.12
Neigh | 0.00083088 | 0.00083088 | 0.00083088 | 0.0 | 13.57
Comm | 0.00032716 | 0.00032716 | 0.00032716 | 0.0 | 5.34
Output | 3.9891e-05 | 3.9891e-05 | 3.9891e-05 | 0.0 | 0.65
Modify | 0.00010926 | 0.00010926 | 0.00010926 | 0.0 | 1.78
Other | | 9.346e-05 | | | 1.53
Nlocal: 256.000 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1405.00 ave 1405 max 1405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9701.00 ave 9701 max 9701 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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) = 2.630 | 2.630 | 2.630 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 0.00319065 on 1 procs for 10 steps with 256 atoms
Performance: 1353954.393 tau/day, 3134.154 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0027828 | 0.0027828 | 0.0027828 | 0.0 | 87.22
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00023286 | 0.00023286 | 0.00023286 | 0.0 | 7.30
Output | 4.0459e-05 | 4.0459e-05 | 4.0459e-05 | 0.0 | 1.27
Modify | 7.3576e-05 | 7.3576e-05 | 7.3576e-05 | 0.0 | 2.31
Other | | 6.094e-05 | | | 1.91
Nlocal: 256.000 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1431.00 ave 1431 max 1431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9705.00 ave 9705 max 9705 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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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