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 = 5.9136186 5.9136186 5.9136186 Created orthogonal box = (0 0 0) to (59.136186 59.136186 59.136186) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (59.136186 59.136186 59.136186) create_atoms CPU = 0.001 seconds Initial system volume: 206804.477591344 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 = 6 6 6 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -74740.309 -74740.309 -74912.518 -74912.518 333.15 333.15 206804.48 206804.48 889.60268 889.60268 1000 -74579.046 -74579.046 -74748.363 -74748.363 327.55546 327.55546 207084.34 207084.34 1180.094 1180.094 Loop time of 14.4555 on 1 procs for 1000 steps with 4000 atoms Performance: 5.977 ns/day, 4.015 hours/ns, 69.178 timesteps/s, 276.711 katom-step/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.232 | 14.232 | 14.232 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062479 | 0.062479 | 0.062479 | 0.0 | 0.43 Output | 7.2286e-05 | 7.2286e-05 | 7.2286e-05 | 0.0 | 0.00 Modify | 0.13765 | 0.13765 | 0.13765 | 0.0 | 0.95 Other | | 0.02355 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.728e+06 ave 2.728e+06 max 2.728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2728000 Ave neighs/atom = 682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.954753232372, Press = -12.966462789948 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 = 6 6 6 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) = 16.81 | 16.81 | 16.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -74579.046 -74579.046 -74748.363 -74748.363 327.55546 327.55546 207084.34 207084.34 1180.094 1180.094 2000 -74564.477 -74564.477 -74735.938 -74735.938 331.70242 331.70242 207127.91 207127.91 715.85805 715.85805 Loop time of 17.7237 on 1 procs for 1000 steps with 4000 atoms Performance: 4.875 ns/day, 4.923 hours/ns, 56.422 timesteps/s, 225.687 katom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.511 | 17.511 | 17.511 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054975 | 0.054975 | 0.054975 | 0.0 | 0.31 Output | 0.00010592 | 0.00010592 | 0.00010592 | 0.0 | 0.00 Modify | 0.13713 | 0.13713 | 0.13713 | 0.0 | 0.77 Other | | 0.02079 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.7219e+06 ave 2.7219e+06 max 2.7219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721904 Ave neighs/atom = 680.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.154349241542, Press = 9.96486008812686 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 = 6 6 6 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) = 16.81 | 16.81 | 16.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -74564.477 -74564.477 -74735.938 -74735.938 331.70242 331.70242 207127.91 207127.91 715.85805 715.85805 3000 -74572.586 -74572.586 -74744.262 -74744.262 332.11968 332.11968 207159.65 207159.65 -349.28573 -349.28573 Loop time of 17.8935 on 1 procs for 1000 steps with 4000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.886 timesteps/s, 223.545 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 | 17.703 | 17.703 | 17.703 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049607 | 0.049607 | 0.049607 | 0.0 | 0.28 Output | 5.7899e-05 | 5.7899e-05 | 5.7899e-05 | 0.0 | 0.00 Modify | 0.12434 | 0.12434 | 0.12434 | 0.0 | 0.69 Other | | 0.01681 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.72113e+06 ave 2.72113e+06 max 2.72113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721134 Ave neighs/atom = 680.2835 Neighbor list builds = 0 Dangerous builds = 0 207152.800443099 LAMMPS calculation completed 5600599 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 = 6 6 6 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) = 16.81 | 16.81 | 16.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -74593 -74593 -74754.424 -74754.424 312.28434 312.28434 207049.94 207049.94 1680.2158 1680.2158 4000 -74595.325 -74595.325 -74756.512 -74756.512 311.82676 311.82676 207180.11 207180.11 -1361.7448 -1361.7448 Loop time of 17.5433 on 1 procs for 1000 steps with 4000 atoms Performance: 4.925 ns/day, 4.873 hours/ns, 57.002 timesteps/s, 228.008 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 | 17.361 | 17.361 | 17.361 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047299 | 0.047299 | 0.047299 | 0.0 | 0.27 Output | 7.2867e-05 | 7.2867e-05 | 7.2867e-05 | 0.0 | 0.00 Modify | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.68 Other | | 0.01543 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.72245e+06 ave 2.72245e+06 max 2.72245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722452 Ave neighs/atom = 680.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.343682954413, Press = 7.57120609498916 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 = 6 6 6 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) = 16.81 | 16.81 | 16.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -74595.325 -74595.325 -74756.512 -74756.512 311.82676 311.82676 207180.11 207180.11 -1361.7448 -1361.7448 5000 -74588.041 -74588.041 -74747.191 -74747.191 307.88697 307.88697 207187.33 207187.33 -1170.4042 -1170.4042 Loop time of 18.551 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.153 hours/ns, 53.905 timesteps/s, 215.622 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 | 18.358 | 18.358 | 18.358 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05009 | 0.05009 | 0.05009 | 0.0 | 0.27 Output | 5.9622e-05 | 5.9622e-05 | 5.9622e-05 | 0.0 | 0.00 Modify | 0.12761 | 0.12761 | 0.12761 | 0.0 | 0.69 Other | | 0.0154 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.72119e+06 ave 2.72119e+06 max 2.72119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721190 Ave neighs/atom = 680.2975 Neighbor list builds = 0 Dangerous builds = 0 207132.03197837 LAMMPS calculation completed