LAMMPS (2 Aug 2023 - Update 1)
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 = 4.2296808 4.2296808 4.2296808
Created orthogonal box = (0 0 0) to (42.296808 42.296808 42.296808)
1 by 1 by 1 MPI processor grid
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (42.296808 42.296808 42.296808)
create_atoms CPU = 0.001 seconds
Initial system volume: 75669.8359948081 Angstroms^3
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- OpenKIM Project: doi:10.1007/s11837-011-0102-6
- OpenKIM potential: https://openkim.org/cite/MO_160637895352_004#item-citation
The log file lists these citations in BibTeX format.
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12.9
ghost atom cutoff = 12.9
binsize = 6.45, bins = 7 7 7
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off
pair build: full/bin/atomonly
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
0 27.692085 27.692085 -103.16402 -103.16402 253.15 253.15 75669.836 75669.836 1847.0997 1847.0997
1000 121.40385 121.40385 -8.674451 -8.674451 251.6453 251.6453 603115.99 603115.99 231.76501 231.76501
Loop time of 15.7911 on 1 procs for 1000 steps with 4000 atoms
Performance: 5.471 ns/day, 4.386 hours/ns, 63.327 timesteps/s, 253.307 katom-step/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 14.013 | 14.013 | 14.013 | 0.0 | 88.74
Neigh | 1.5859 | 1.5859 | 1.5859 | 0.0 | 10.04
Comm | 0.04214 | 0.04214 | 0.04214 | 0.0 | 0.27
Output | 0.00011543 | 0.00011543 | 0.00011543 | 0.0 | 0.00
Modify | 0.13363 | 0.13363 | 0.13363 | 0.0 | 0.85
Other | | 0.01662 | | | 0.11
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4927 ave 4927 max 4927 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: 240972 ave 240972 max 240972 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 240972
Ave neighs/atom = 60.243
Neighbor list builds = 75
Dangerous builds = 0
flag: Temp = 251.553337056464, Press = 254.033722664794
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12.9
ghost atom cutoff = 12.9
binsize = 6.45, bins = 14 14 14
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 1000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.214 | 7.214 | 7.214 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 121.40385 121.40385 -8.674451 -8.674451 251.6453 251.6453 603115.99 603115.99 231.76501 231.76501
2000 128.48113 128.48113 -1.6444987 -1.6444987 251.73686 251.73686 3280678.4 3280678.4 42.366702 42.366702
Loop time of 3.36743 on 1 procs for 1000 steps with 4000 atoms
Performance: 25.658 ns/day, 0.935 hours/ns, 296.963 timesteps/s, 1.188 Matom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.4646 | 2.4646 | 2.4646 | 0.0 | 73.19
Neigh | 0.7342 | 0.7342 | 0.7342 | 0.0 | 21.80
Comm | 0.023701 | 0.023701 | 0.023701 | 0.0 | 0.70
Output | 4.5646e-05 | 4.5646e-05 | 4.5646e-05 | 0.0 | 0.00
Modify | 0.13196 | 0.13196 | 0.13196 | 0.0 | 3.92
Other | | 0.01288 | | | 0.38
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2452 ave 2452 max 2452 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: 44910 ave 44910 max 44910 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 44910
Ave neighs/atom = 11.2275
Neighbor list builds = 107
Dangerous builds = 0
flag: Temp = 251.630719741768, Press = 124.236090017046
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12.9
ghost atom cutoff = 12.9
binsize = 6.45, bins = 24 24 24
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 6.5 | 6.5 | 6.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
2000 128.48113 128.48113 -1.6444987 -1.6444987 251.73686 251.73686 3280678.4 3280678.4 42.366702 42.366702
3000 129.80379 129.80379 -0.3596295 -0.3596295 251.80995 251.80995 16704851 16704851 8.3082663 8.3082663
Loop time of 1.34572 on 1 procs for 1000 steps with 4000 atoms
Performance: 64.204 ns/day, 0.374 hours/ns, 743.097 timesteps/s, 2.972 Matom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.73602 | 0.73602 | 0.73602 | 0.0 | 54.69
Neigh | 0.448 | 0.448 | 0.448 | 0.0 | 33.29
Comm | 0.018581 | 0.018581 | 0.018581 | 0.0 | 1.38
Output | 4.0466e-05 | 4.0466e-05 | 4.0466e-05 | 0.0 | 0.00
Modify | 0.13013 | 0.13013 | 0.13013 | 0.0 | 9.67
Other | | 0.01295 | | | 0.96
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1321 ave 1321 max 1321 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: 8830 ave 8830 max 8830 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 8830
Ave neighs/atom = 2.2075
Neighbor list builds = 169
Dangerous builds = 0
flag: Temp = 251.694003419904, Press = 74.9853152944276
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12.9
ghost atom cutoff = 12.9
binsize = 6.45, bins = 40 40 40
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 3000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 6.745 | 6.745 | 6.745 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
3000 129.80379 129.80379 -0.3596295 -0.3596295 251.80995 251.80995 16704851 16704851 8.3082663 8.3082663
4000 130.11046 130.11046 -0.051773415 -0.051773415 251.80766 251.80766 81769360 81769360 1.7001896 1.7001896
Loop time of 0.938581 on 1 procs for 1000 steps with 4000 atoms
Performance: 92.054 ns/day, 0.261 hours/ns, 1065.438 timesteps/s, 4.262 Matom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.37539 | 0.37539 | 0.37539 | 0.0 | 40.00
Neigh | 0.39994 | 0.39994 | 0.39994 | 0.0 | 42.61
Comm | 0.01832 | 0.01832 | 0.01832 | 0.0 | 1.95
Output | 4.4694e-05 | 4.4694e-05 | 4.4694e-05 | 0.0 | 0.00
Modify | 0.13023 | 0.13023 | 0.13023 | 0.0 | 13.88
Other | | 0.01466 | | | 1.56
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 745 ave 745 max 745 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: 1856 ave 1856 max 1856 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1856
Ave neighs/atom = 0.464
Neighbor list builds = 266
Dangerous builds = 0
ERROR: System volume 81769359.5685697 A^3 has become larger than 75669835.9948081 A^3. Aborting calculation.
Total wall time: 0:00:21
21