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 = 4.9493557 4.9493557 4.9493557
Created orthogonal box = (0 0 0) to (49.493557 49.493557 49.493557)
1 by 1 by 1 MPI processor grid
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (49.493557 49.493557 49.493557)
create_atoms CPU = 0.001 seconds
Initial system volume: 121240.021422094 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_870117231765_000#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 = 9.8256185
ghost atom cutoff = 9.8256185
binsize = 4.9128093, bins = 11 11 11
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
0 -7949.1363 -7949.1363 -8079.9924 -8079.9924 253.15 253.15 121240.02 121240.02 1153.0486 1153.0486
1000 -7823.1255 -7823.1255 -7951.8779 -7951.8779 249.08031 249.08031 124179.88 124179.88 710.36962 710.36962
Loop time of 11.4625 on 1 procs for 1000 steps with 4000 atoms
Performance: 7.538 ns/day, 3.184 hours/ns, 87.241 timesteps/s, 348.964 katom-step/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 11.235 | 11.235 | 11.235 | 0.0 | 98.01
Neigh | 0.063574 | 0.063574 | 0.063574 | 0.0 | 0.55
Comm | 0.025559 | 0.025559 | 0.025559 | 0.0 | 0.22
Output | 0.00011915 | 0.00011915 | 0.00011915 | 0.0 | 0.00
Modify | 0.12612 | 0.12612 | 0.12612 | 0.0 | 1.10
Other | | 0.01223 | | | 0.11
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6426 ave 6426 max 6426 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: 533302 ave 533302 max 533302 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 533302
Ave neighs/atom = 133.3255
Neighbor list builds = 4
Dangerous builds = 0
flag: Temp = 251.591033557738, Press = 31.7689542706858
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 = 9.8256185
ghost atom cutoff = 9.8256185
binsize = 4.9128093, bins = 11 11 11
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) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 -7823.1255 -7823.1255 -7951.8779 -7951.8779 249.08031 249.08031 124179.88 124179.88 710.36962 710.36962
2000 -7807.1 -7807.1 -7937.1613 -7937.1613 251.61231 251.61231 124537.33 124537.33 475.13247 475.13247
Loop time of 11.6265 on 1 procs for 1000 steps with 4000 atoms
Performance: 7.431 ns/day, 3.230 hours/ns, 86.011 timesteps/s, 344.043 katom-step/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 | 11.419 | 11.419 | 11.419 | 0.0 | 98.22
Neigh | 0.04614 | 0.04614 | 0.04614 | 0.0 | 0.40
Comm | 0.024575 | 0.024575 | 0.024575 | 0.0 | 0.21
Output | 4.2559e-05 | 4.2559e-05 | 4.2559e-05 | 0.0 | 0.00
Modify | 0.12522 | 0.12522 | 0.12522 | 0.0 | 1.08
Other | | 0.01115 | | | 0.10
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6246 ave 6246 max 6246 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: 536352 ave 536352 max 536352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 536352
Ave neighs/atom = 134.088
Neighbor list builds = 3
Dangerous builds = 0
124597.003953367
LAMMPS calculation completed