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 = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0 0 0) to (31.674131 31.674131 31.674131) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.674131 31.674131 31.674131) create_atoms CPU = 0.001 seconds Initial system volume: 31777.0908166668 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_269937397263_002#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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13553.84 -13553.84 -13634.755 -13634.755 313.15 313.15 31777.091 31777.091 2719.7564 2719.7564 1000 -13471.767 -13471.767 -13551.555 -13551.555 308.78613 308.78613 31921.934 31921.934 1569.0166 1569.0166 Loop time of 80.9045 on 1 procs for 1000 steps with 2000 atoms Performance: 1.068 ns/day, 22.473 hours/ns, 12.360 timesteps/s, 24.720 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 | 80.822 | 80.822 | 80.822 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014955 | 0.014955 | 0.014955 | 0.0 | 0.02 Output | 0.00013402 | 0.00013402 | 0.00013402 | 0.0 | 0.00 Modify | 0.06153 | 0.06153 | 0.06153 | 0.0 | 0.08 Other | | 0.005953 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.058017057419, Press = 81.1078274283023 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 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) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13471.767 -13471.767 -13551.555 -13551.555 308.78613 308.78613 31921.934 31921.934 1569.0166 1569.0166 2000 -13473.366 -13473.366 -13552.561 -13552.561 306.49309 306.49309 31921.041 31921.041 1161.261 1161.261 Loop time of 86.8632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.995 ns/day, 24.129 hours/ns, 11.512 timesteps/s, 23.025 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 | 86.765 | 86.765 | 86.765 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018236 | 0.018236 | 0.018236 | 0.0 | 0.02 Output | 5.3179e-05 | 5.3179e-05 | 5.3179e-05 | 0.0 | 0.00 Modify | 0.071987 | 0.071987 | 0.071987 | 0.0 | 0.08 Other | | 0.007747 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 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: 269660 ave 269660 max 269660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269660 Ave neighs/atom = 134.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.512784998699, Press = 6.20033334307826 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 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) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13473.366 -13473.366 -13552.561 -13552.561 306.49309 306.49309 31921.041 31921.041 1161.261 1161.261 3000 -13476.333 -13476.333 -13555.229 -13555.229 305.33586 305.33586 31941.074 31941.074 -246.83219 -246.83219 Loop time of 82.9566 on 1 procs for 1000 steps with 2000 atoms Performance: 1.042 ns/day, 23.043 hours/ns, 12.055 timesteps/s, 24.109 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 | 82.872 | 82.872 | 82.872 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015913 | 0.015913 | 0.015913 | 0.0 | 0.02 Output | 5.8069e-05 | 5.8069e-05 | 5.8069e-05 | 0.0 | 0.00 Modify | 0.062728 | 0.062728 | 0.062728 | 0.0 | 0.08 Other | | 0.005636 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 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: 269242 ave 269242 max 269242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269242 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 31939.5424088914 LAMMPS calculation completed d