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 = 2.8659524 2.8659524 2.8659524 Created orthogonal box = (0 0 0) to (28.659524 28.659524 28.659524) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.659524 28.659524 28.659524) create_atoms CPU = 0.000 seconds Initial system volume: 23540.0253877319 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_681088298208_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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8499.0809 -8499.0809 -8579.9961 -8579.9961 313.15 313.15 23540.025 23540.025 3671.4992 3671.4992 1000 -8410.2775 -8410.2775 -8491.6821 -8491.6821 315.04414 315.04414 23823.348 23823.348 -2092.103 -2092.103 Loop time of 5.45819 on 1 procs for 1000 steps with 2000 atoms Performance: 15.829 ns/day, 1.516 hours/ns, 183.211 timesteps/s, 366.422 katom-step/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3108 | 5.3108 | 5.3108 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028421 | 0.028421 | 0.028421 | 0.0 | 0.52 Output | 9.6161e-05 | 9.6161e-05 | 9.6161e-05 | 0.0 | 0.00 Modify | 0.10825 | 0.10825 | 0.10825 | 0.0 | 1.98 Other | | 0.01062 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.661669971245, Press = 61.8224220407559 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8410.2775 -8410.2775 -8491.6821 -8491.6821 315.04414 315.04414 23823.348 23823.348 -2092.103 -2092.103 2000 -8422.7755 -8422.7755 -8502.1487 -8502.1487 307.18261 307.18261 23755.876 23755.876 213.70942 213.70942 Loop time of 4.57579 on 1 procs for 1000 steps with 2000 atoms Performance: 18.882 ns/day, 1.271 hours/ns, 218.542 timesteps/s, 437.083 katom-step/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4834 | 4.4834 | 4.4834 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019477 | 0.019477 | 0.019477 | 0.0 | 0.43 Output | 4.0256e-05 | 4.0256e-05 | 4.0256e-05 | 0.0 | 0.00 Modify | 0.066221 | 0.066221 | 0.066221 | 0.0 | 1.45 Other | | 0.006654 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 320620 ave 320620 max 320620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320620 Ave neighs/atom = 160.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.133889787937, Press = 7.00261084040364 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8422.7755 -8422.7755 -8502.1487 -8502.1487 307.18261 307.18261 23755.876 23755.876 213.70942 213.70942 3000 -8411.9123 -8411.9123 -8493.0305 -8493.0305 313.93606 313.93606 23770.899 23770.899 708.26984 708.26984 Loop time of 4.49242 on 1 procs for 1000 steps with 2000 atoms Performance: 19.232 ns/day, 1.248 hours/ns, 222.597 timesteps/s, 445.194 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 | 4.4024 | 4.4024 | 4.4024 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019128 | 0.019128 | 0.019128 | 0.0 | 0.43 Output | 6.4201e-05 | 6.4201e-05 | 6.4201e-05 | 0.0 | 0.00 Modify | 0.064288 | 0.064288 | 0.064288 | 0.0 | 1.43 Other | | 0.006574 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323032 ave 323032 max 323032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323032 Ave neighs/atom = 161.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.005137645411, Press = 5.46026503337394 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8411.9123 -8411.9123 -8493.0305 -8493.0305 313.93606 313.93606 23770.899 23770.899 708.26984 708.26984 4000 -8418.8473 -8418.8473 -8497.4952 -8497.4952 304.37582 304.37582 23808.574 23808.574 -2478.9586 -2478.9586 Loop time of 4.49077 on 1 procs for 1000 steps with 2000 atoms Performance: 19.239 ns/day, 1.247 hours/ns, 222.679 timesteps/s, 445.358 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 | 4.406 | 4.406 | 4.406 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018235 | 0.018235 | 0.018235 | 0.0 | 0.41 Output | 4.5536e-05 | 4.5536e-05 | 4.5536e-05 | 0.0 | 0.00 Modify | 0.060512 | 0.060512 | 0.060512 | 0.0 | 1.35 Other | | 0.006007 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 321076 ave 321076 max 321076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321076 Ave neighs/atom = 160.538 Neighbor list builds = 0 Dangerous builds = 0 23775.651694 LAMMPS calculation completed