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 = 3.5213923 3.5213923 3.5213923
Created orthogonal box = (0 0 0) to (35.213923 35.213923 35.213923)
1 by 1 by 1 MPI processor grid
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (35.213923 35.213923 35.213923)
create_atoms CPU = 0.001 seconds
Initial system volume: 43665.9825163134 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_182729415169_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 = 7
ghost atom cutoff = 7
binsize = 3.5, 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 -19008.467 -19008.467 -19160 -19160 293.15 293.15 43665.983 43665.983 3706.6337 3706.6337
1000 -19191.513 -19191.513 -19345.027 -19345.027 296.98427 296.98427 44237.058 44237.058 3123.5882 3123.5882
Loop time of 170.545 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.507 ns/day, 47.374 hours/ns, 5.864 timesteps/s, 23.454 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 | 170.32 | 170.32 | 170.32 | 0.0 | 99.87
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.029933 | 0.029933 | 0.029933 | 0.0 | 0.02
Output | 9.3165e-05 | 9.3165e-05 | 9.3165e-05 | 0.0 | 0.00
Modify | 0.17366 | 0.17366 | 0.17366 | 0.0 | 0.10
Other | | 0.01998 | | | 0.01
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: 536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 292.122953835672, Press = 127.129846901426
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 = 7
ghost atom cutoff = 7
binsize = 3.5, 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) = 5.378 | 5.378 | 5.378 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 -19191.513 -19191.513 -19345.027 -19345.027 296.98427 296.98427 44237.058 44237.058 3123.5882 3123.5882
2000 -19217.222 -19217.222 -19366.963 -19366.963 289.68415 289.68415 44245.184 44245.184 1828.4775 1828.4775
Loop time of 163.449 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.529 ns/day, 45.402 hours/ns, 6.118 timesteps/s, 24.473 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 163.21 | 163.21 | 163.21 | 0.0 | 99.86
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.032834 | 0.032834 | 0.032834 | 0.0 | 0.02
Output | 8.6993e-05 | 8.6993e-05 | 8.6993e-05 | 0.0 | 0.00
Modify | 0.18136 | 0.18136 | 0.18136 | 0.0 | 0.11
Other | | 0.02131 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6667 ave 6667 max 6667 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: 545944 ave 545944 max 545944 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 545944
Ave neighs/atom = 136.486
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.318866590937, Press = 9.12813752577547
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 = 7
ghost atom cutoff = 7
binsize = 3.5, 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 : 2000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
2000 -19217.222 -19217.222 -19366.963 -19366.963 289.68415 289.68415 44245.184 44245.184 1828.4775 1828.4775
3000 -19224.496 -19224.496 -19375.053 -19375.053 291.26288 291.26288 44231.732 44231.732 2074.3309 2074.3309
Loop time of 158.193 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.546 ns/day, 43.943 hours/ns, 6.321 timesteps/s, 25.286 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 157.97 | 157.97 | 157.97 | 0.0 | 99.86
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.032548 | 0.032548 | 0.032548 | 0.0 | 0.02
Output | 8.6473e-05 | 8.6473e-05 | 8.6473e-05 | 0.0 | 0.00
Modify | 0.17232 | 0.17232 | 0.17232 | 0.0 | 0.11
Other | | 0.01746 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6752 ave 6752 max 6752 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: 549012 ave 549012 max 549012 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 549012
Ave neighs/atom = 137.253
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.361126971364, Press = 5.68594180561851
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 = 7
ghost atom cutoff = 7
binsize = 3.5, 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 : 3000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
3000 -19224.496 -19224.496 -19375.053 -19375.053 291.26288 291.26288 44231.732 44231.732 2074.3309 2074.3309
4000 -19221.716 -19221.716 -19373.467 -19373.467 293.57117 293.57117 44234.848 44234.848 2393.2857 2393.2857
Loop time of 156.113 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.553 ns/day, 43.365 hours/ns, 6.406 timesteps/s, 25.622 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 155.89 | 155.89 | 155.89 | 0.0 | 99.86
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.032148 | 0.032148 | 0.032148 | 0.0 | 0.02
Output | 6.9129e-05 | 6.9129e-05 | 6.9129e-05 | 0.0 | 0.00
Modify | 0.1703 | 0.1703 | 0.1703 | 0.0 | 0.11
Other | | 0.01609 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6774 ave 6774 max 6774 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: 549368 ave 549368 max 549368 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 549368
Ave neighs/atom = 137.342
Neighbor list builds = 0
Dangerous builds = 0
44290.6542462644
LAMMPS calculation completed