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 = 4.4687884 4.4687884 4.4687884 Created orthogonal box = (0 0 0) to (44.687884 44.687884 44.687884) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (44.687884 44.687884 44.687884) create_atoms CPU = 0.000 seconds Initial system volume: 89242.0183577871 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8703.6544 -8703.6544 -8784.5696 -8784.5696 313.15 313.15 89242.018 89242.018 968.43437 968.43437 1000 -8758.3561 -8758.3561 -8838.6039 -8838.6039 310.56701 310.56701 89287.308 89287.308 -578.19049 -578.19049 Loop time of 9.69395 on 1 procs for 1000 steps with 2000 atoms Performance: 8.913 ns/day, 2.693 hours/ns, 103.157 timesteps/s, 206.314 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4409 | 9.4409 | 9.4409 | 0.0 | 97.39 Neigh | 0.13259 | 0.13259 | 0.13259 | 0.0 | 1.37 Comm | 0.04439 | 0.04439 | 0.04439 | 0.0 | 0.46 Output | 7.2977e-05 | 7.2977e-05 | 7.2977e-05 | 0.0 | 0.00 Modify | 0.06409 | 0.06409 | 0.06409 | 0.0 | 0.66 Other | | 0.01189 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12281 ave 12281 max 12281 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: 1.63512e+06 ave 1.63512e+06 max 1.63512e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1635122 Ave neighs/atom = 817.561 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 315.00457922169, Press = 15.5257605353068 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 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) = 9.946 | 9.946 | 9.946 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8758.3561 -8758.3561 -8838.6039 -8838.6039 310.56701 310.56701 89287.308 89287.308 -578.19049 -578.19049 2000 -8809.845 -8809.845 -8890.7003 -8890.7003 312.91839 312.91839 88951.906 88951.906 417.54435 417.54435 Loop time of 9.69446 on 1 procs for 1000 steps with 2000 atoms Performance: 8.912 ns/day, 2.693 hours/ns, 103.152 timesteps/s, 206.303 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4026 | 9.4026 | 9.4026 | 0.0 | 96.99 Neigh | 0.17075 | 0.17075 | 0.17075 | 0.0 | 1.76 Comm | 0.042797 | 0.042797 | 0.042797 | 0.0 | 0.44 Output | 6.1786e-05 | 6.1786e-05 | 6.1786e-05 | 0.0 | 0.00 Modify | 0.066767 | 0.066767 | 0.066767 | 0.0 | 0.69 Other | | 0.01151 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12157 ave 12157 max 12157 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: 1.63799e+06 ave 1.63799e+06 max 1.63799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1637994 Ave neighs/atom = 818.997 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 314.215561369394, Press = 3.87965530871536 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 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) = 9.945 | 9.945 | 9.945 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8809.845 -8809.845 -8890.7003 -8890.7003 312.91839 312.91839 88951.906 88951.906 417.54435 417.54435 3000 -8811.8924 -8811.8924 -8891.7141 -8891.7141 308.91792 308.91792 88965.387 88965.387 133.32498 133.32498 Loop time of 9.42551 on 1 procs for 1000 steps with 2000 atoms Performance: 9.167 ns/day, 2.618 hours/ns, 106.095 timesteps/s, 212.190 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 | 9.3082 | 9.3082 | 9.3082 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041511 | 0.041511 | 0.041511 | 0.0 | 0.44 Output | 3.6528e-05 | 3.6528e-05 | 3.6528e-05 | 0.0 | 0.00 Modify | 0.065345 | 0.065345 | 0.065345 | 0.0 | 0.69 Other | | 0.01046 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12165 ave 12165 max 12165 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: 1.64084e+06 ave 1.64084e+06 max 1.64084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1640842 Ave neighs/atom = 820.421 Neighbor list builds = 0 Dangerous builds = 0 89026.8768459414 LAMMPS calculation completed 192353927346 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 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) = 9.945 | 9.945 | 9.945 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8840.9841 -8840.9841 -8909.7117 -8909.7117 265.98282 265.98282 88881.582 88881.582 -448.31874 -448.31874 4000 -8840.0604 -8840.0604 -8906.5209 -8906.5209 257.20897 257.20897 88768.704 88768.704 1448.3851 1448.3851 Loop time of 10.1989 on 1 procs for 1000 steps with 2000 atoms Performance: 8.472 ns/day, 2.833 hours/ns, 98.050 timesteps/s, 196.100 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 | 10.073 | 10.073 | 10.073 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045166 | 0.045166 | 0.045166 | 0.0 | 0.44 Output | 4.5416e-05 | 4.5416e-05 | 4.5416e-05 | 0.0 | 0.00 Modify | 0.069695 | 0.069695 | 0.069695 | 0.0 | 0.68 Other | | 0.01093 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12187 ave 12187 max 12187 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: 1.64258e+06 ave 1.64258e+06 max 1.64258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642584 Ave neighs/atom = 821.292 Neighbor list builds = 0 Dangerous builds = 0 88877.6359895271 LAMMPS calculation completed