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 = 4.0446508 4.0446508 4.0446508
Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508)
1 by 1 by 1 MPI processor grid
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508)
create_atoms CPU = 0.001 seconds
Initial system volume: 66167.2499448559 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_616482358807_002#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 = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66167.25 66167.25 2779.9252 2779.9252
1000 -13078.982 -13078.982 -13250.393 -13250.393 331.60656 331.60656 67507.752 67507.752 1062.5525 1062.5525
Loop time of 59.6543 on 1 procs for 1000 steps with 4000 atoms
Performance: 1.448 ns/day, 16.571 hours/ns, 16.763 timesteps/s, 67.053 katom-step/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 59.467 | 59.467 | 59.467 | 0.0 | 99.69
Neigh | 0.0098711 | 0.0098711 | 0.0098711 | 0.0 | 0.02
Comm | 0.030583 | 0.030583 | 0.030583 | 0.0 | 0.05
Output | 9.3405e-05 | 9.3405e-05 | 9.3405e-05 | 0.0 | 0.00
Modify | 0.13181 | 0.13181 | 0.13181 | 0.0 | 0.22
Other | | 0.01537 | | | 0.03
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5841 ave 5841 max 5841 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: 277774 ave 277774 max 277774 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 277774
Ave neighs/atom = 69.4435
Neighbor list builds = 1
Dangerous builds = 0
flag: Temp = 333.750517067126, Press = 82.447753003902
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 = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 -13078.982 -13078.982 -13250.393 -13250.393 331.60656 331.60656 67507.752 67507.752 1062.5525 1062.5525
2000 -13096.669 -13096.669 -13267.795 -13267.795 331.05454 331.05454 67468.307 67468.307 235.52386 235.52386
Loop time of 59.7052 on 1 procs for 1000 steps with 4000 atoms
Performance: 1.447 ns/day, 16.585 hours/ns, 16.749 timesteps/s, 66.996 katom-step/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 | 59.539 | 59.539 | 59.539 | 0.0 | 99.72
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.023799 | 0.023799 | 0.023799 | 0.0 | 0.04
Output | 5.7618e-05 | 5.7618e-05 | 5.7618e-05 | 0.0 | 0.00
Modify | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.21
Other | | 0.01434 | | | 0.02
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5840 ave 5840 max 5840 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: 278952 ave 278952 max 278952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 278952
Ave neighs/atom = 69.738
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 333.922036634136, Press = 5.09204984935345
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 = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
2000 -13096.669 -13096.669 -13267.795 -13267.795 331.05454 331.05454 67468.307 67468.307 235.52386 235.52386
3000 -13096.649 -13096.649 -13267.148 -13267.148 329.84049 329.84049 67523.358 67523.358 -425.81192 -425.81192
Loop time of 58.1104 on 1 procs for 1000 steps with 4000 atoms
Performance: 1.487 ns/day, 16.142 hours/ns, 17.209 timesteps/s, 68.834 katom-step/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 57.96 | 57.96 | 57.96 | 0.0 | 99.74
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.020477 | 0.020477 | 0.020477 | 0.0 | 0.04
Output | 0.00033895 | 0.00033895 | 0.00033895 | 0.0 | 0.00
Modify | 0.11885 | 0.11885 | 0.11885 | 0.0 | 0.20
Other | | 0.01048 | | | 0.02
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5841 ave 5841 max 5841 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: 280182 ave 280182 max 280182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 280182
Ave neighs/atom = 70.0455
Neighbor list builds = 0
Dangerous builds = 0
67541.0366177192
LAMMPS calculation completed