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 = 5.2921604 5.2921604 5.2921604
Created orthogonal box = (0 0 0) to (52.921604 52.921604 52.921604)
1 by 1 by 1 MPI processor grid
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (52.921604 52.921604 52.921604)
create_atoms CPU = 0.001 seconds
Initial system volume: 148217.331689156 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_764178710049_001#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 = 10.5
ghost atom cutoff = 10.5
binsize = 5.25, 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 -152.17465 -152.17465 -283.03075 -283.03075 253.15 253.15 148217.33 148217.33 943.00496 943.00496
1000 70.174054 70.174054 -58.743908 -58.743908 249.40054 249.40054 549409.49 549409.49 113.50089 113.50089
Loop time of 7.34833 on 1 procs for 1000 steps with 4000 atoms
Performance: 11.758 ns/day, 2.041 hours/ns, 136.085 timesteps/s, 544.341 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 | 6.4436 | 6.4436 | 6.4436 | 0.0 | 87.69
Neigh | 0.69778 | 0.69778 | 0.69778 | 0.0 | 9.50
Comm | 0.031687 | 0.031687 | 0.031687 | 0.0 | 0.43
Output | 0.00011049 | 0.00011049 | 0.00011049 | 0.0 | 0.00
Modify | 0.16001 | 0.16001 | 0.16001 | 0.0 | 2.18
Other | | 0.01519 | | | 0.21
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 3960 ave 3960 max 3960 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: 142014 ave 142014 max 142014 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 142014
Ave neighs/atom = 35.5035
Neighbor list builds = 51
Dangerous builds = 0
flag: Temp = 253.065206010749, Press = 114.840420254581
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 = 10.5
ghost atom cutoff = 10.5
binsize = 5.25, bins = 16 16 16
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) = 3.849 | 3.849 | 3.849 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 70.174054 70.174054 -58.743908 -58.743908 249.40054 249.40054 549409.49 549409.49 113.50089 113.50089
2000 113.87456 113.87456 -14.71694 -14.71694 248.76897 248.76897 2502749.9 2502749.9 47.056804 47.056804
Loop time of 2.62156 on 1 procs for 1000 steps with 4000 atoms
Performance: 32.957 ns/day, 0.728 hours/ns, 381.452 timesteps/s, 1.526 Matom-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 | 1.8956 | 1.8956 | 1.8956 | 0.0 | 72.31
Neigh | 0.54143 | 0.54143 | 0.54143 | 0.0 | 20.65
Comm | 0.022426 | 0.022426 | 0.022426 | 0.0 | 0.86
Output | 6.2037e-05 | 6.2037e-05 | 6.2037e-05 | 0.0 | 0.00
Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 5.67
Other | | 0.01341 | | | 0.51
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2130 ave 2130 max 2130 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: 32680 ave 32680 max 32680 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 32680
Ave neighs/atom = 8.17
Neighbor list builds = 92
Dangerous builds = 0
flag: Temp = 252.610909945922, Press = 87.3992138156428
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 = 10.5
ghost atom cutoff = 10.5
binsize = 5.25, bins = 26 26 26
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) = 3.532 | 3.532 | 3.532 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
2000 113.87456 113.87456 -14.71694 -14.71694 248.76897 248.76897 2502749.9 2502749.9 47.056804 47.056804
3000 128.69637 128.69637 -3.9249369 -3.9249369 256.56492 256.56492 13488058 13488058 10.061217 10.061217
Loop time of 1.17156 on 1 procs for 1000 steps with 4000 atoms
Performance: 73.748 ns/day, 0.325 hours/ns, 853.562 timesteps/s, 3.414 Matom-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 | 0.63123 | 0.63123 | 0.63123 | 0.0 | 53.88
Neigh | 0.36479 | 0.36479 | 0.36479 | 0.0 | 31.14
Comm | 0.017207 | 0.017207 | 0.017207 | 0.0 | 1.47
Output | 5.9401e-05 | 5.9401e-05 | 5.9401e-05 | 0.0 | 0.01
Modify | 0.14467 | 0.14467 | 0.14467 | 0.0 | 12.35
Other | | 0.0136 | | | 1.16
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1143 ave 1143 max 1143 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: 7318 ave 7318 max 7318 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7318
Ave neighs/atom = 1.8295
Neighbor list builds = 161
Dangerous builds = 0
flag: Temp = 252.673672741869, Press = 57.4417349593417
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 = 10.5
ghost atom cutoff = 10.5
binsize = 5.25, bins = 46 46 46
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) = 3.917 | 3.917 | 3.917 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
3000 128.69637 128.69637 -3.9249369 -3.9249369 256.56492 256.56492 13488058 13488058 10.061217 10.061217
4000 129.4959 129.4959 -0.9996045 -0.9996045 252.45239 252.45239 70563421 70563421 1.952236 1.952236
Loop time of 0.939115 on 1 procs for 1000 steps with 4000 atoms
Performance: 92.002 ns/day, 0.261 hours/ns, 1064.832 timesteps/s, 4.259 Matom-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 | 0.33541 | 0.33541 | 0.33541 | 0.0 | 35.72
Neigh | 0.4261 | 0.4261 | 0.4261 | 0.0 | 45.37
Comm | 0.016866 | 0.016866 | 0.016866 | 0.0 | 1.80
Output | 5.7016e-05 | 5.7016e-05 | 5.7016e-05 | 0.0 | 0.01
Modify | 0.14561 | 0.14561 | 0.14561 | 0.0 | 15.51
Other | | 0.01507 | | | 1.60
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 615 ave 615 max 615 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: 1792 ave 1792 max 1792 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1792
Ave neighs/atom = 0.448
Neighbor list builds = 261
Dangerous builds = 0
flag: Temp = 252.759038249547, Press = 40.4876491106912
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 = 10.5
ghost atom cutoff = 10.5
binsize = 5.25, bins = 79 79 79
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 : 4000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.668 | 5.668 | 5.668 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
4000 129.4959 129.4959 -0.9996045 -0.9996045 252.45239 252.45239 70563421 70563421 1.952236 1.952236
5000 130.81314 130.81314 -0.21503686 -0.21503686 253.4829 253.4829 3.5604462e+08 3.5604462e+08 0.39190313 0.39190313
Loop time of 1.2683 on 1 procs for 1000 steps with 4000 atoms
Performance: 68.123 ns/day, 0.352 hours/ns, 788.455 timesteps/s, 3.154 Matom-step/s
97.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.20917 | 0.20917 | 0.20917 | 0.0 | 16.49
Neigh | 0.89437 | 0.89437 | 0.89437 | 0.0 | 70.52
Comm | 0.017584 | 0.017584 | 0.017584 | 0.0 | 1.39
Output | 3.9093e-05 | 3.9093e-05 | 3.9093e-05 | 0.0 | 0.00
Modify | 0.13078 | 0.13078 | 0.13078 | 0.0 | 10.31
Other | | 0.01635 | | | 1.29
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 350 ave 350 max 350 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: 458 ave 458 max 458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 458
Ave neighs/atom = 0.1145
Neighbor list builds = 412
Dangerous builds = 0
ERROR: System volume 356044617.74239 A^3 has become larger than 148217331.689156 A^3. Aborting calculation.
Total wall time: 0:00:13
12