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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0 0 0) to (33.024436 33.024436 33.024436) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.024436 33.024436 33.024436) create_atoms CPU = 0.001 seconds Initial system volume: 36016.8901176252 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_644143102837_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16099.085 -16099.085 -16180 -16180 313.15 313.15 36016.89 36016.89 2399.6044 2399.6044 1000 -16014.864 -16014.864 -16093.113 -16093.113 302.83327 302.83327 36192.286 36192.286 12.46579 12.46579 Loop time of 11.943 on 1 procs for 1000 steps with 2000 atoms Performance: 7.234 ns/day, 3.318 hours/ns, 83.731 timesteps/s, 167.462 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 | 11.863 | 11.863 | 11.863 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011467 | 0.011467 | 0.011467 | 0.0 | 0.10 Output | 6.9721e-05 | 6.9721e-05 | 6.9721e-05 | 0.0 | 0.00 Modify | 0.063275 | 0.063275 | 0.063275 | 0.0 | 0.53 Other | | 0.005299 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.13615850909, Press = -30.2167570167191 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16014.864 -16014.864 -16093.113 -16093.113 302.83327 302.83327 36192.286 36192.286 12.46579 12.46579 2000 -16008.386 -16008.386 -16090.488 -16090.488 317.74517 317.74517 36240.302 36240.302 -1762.7671 -1762.7671 Loop time of 13.7607 on 1 procs for 1000 steps with 2000 atoms Performance: 6.279 ns/day, 3.822 hours/ns, 72.671 timesteps/s, 145.341 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 | 13.686 | 13.686 | 13.686 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010299 | 0.010299 | 0.010299 | 0.0 | 0.07 Output | 4.5165e-05 | 4.5165e-05 | 4.5165e-05 | 0.0 | 0.00 Modify | 0.060108 | 0.060108 | 0.060108 | 0.0 | 0.44 Other | | 0.00462 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 115944 ave 115944 max 115944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115944 Ave neighs/atom = 57.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871382971957, Press = -6.56982393825174 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16008.386 -16008.386 -16090.488 -16090.488 317.74517 317.74517 36240.302 36240.302 -1762.7671 -1762.7671 3000 -16015.768 -16015.768 -16097.729 -16097.729 317.19694 317.19694 36192.786 36192.786 8.8495774 8.8495774 Loop time of 14.1083 on 1 procs for 1000 steps with 2000 atoms Performance: 6.124 ns/day, 3.919 hours/ns, 70.880 timesteps/s, 141.760 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 | 14.029 | 14.029 | 14.029 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011063 | 0.011063 | 0.011063 | 0.0 | 0.08 Output | 0.00011711 | 0.00011711 | 0.00011711 | 0.0 | 0.00 Modify | 0.062986 | 0.062986 | 0.062986 | 0.0 | 0.45 Other | | 0.005095 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 115924 ave 115924 max 115924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115924 Ave neighs/atom = 57.962 Neighbor list builds = 0 Dangerous builds = 0 36196.4121672469 LAMMPS calculation completed 47690132028 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16049.75 -16049.75 -16115.27 -16115.27 253.56988 253.56988 36172.474 36172.474 -923.98603 -923.98603 4000 -16036.307 -16036.307 -16099.989 -16099.989 246.45561 246.45561 36221.722 36221.722 -2159.3839 -2159.3839 Loop time of 13.5841 on 1 procs for 1000 steps with 2000 atoms Performance: 6.360 ns/day, 3.773 hours/ns, 73.615 timesteps/s, 147.231 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 | 13.509 | 13.509 | 13.509 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010458 | 0.010458 | 0.010458 | 0.0 | 0.08 Output | 5.2879e-05 | 5.2879e-05 | 5.2879e-05 | 0.0 | 0.00 Modify | 0.059675 | 0.059675 | 0.059675 | 0.0 | 0.44 Other | | 0.004799 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 36160.5767012113 LAMMPS calculation completed