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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458) create_atoms CPU = 0.000 seconds Initial system volume: 23483.2329031257 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_110119204723_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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 -8509.8399 -8509.8399 -8580.4194 -8580.4194 273.15 273.15 23483.233 23483.233 3210.2702 3210.2702 1000 -8434.4641 -8434.4641 -8504.4537 -8504.4537 270.86694 270.86694 23670.431 23670.431 2888.7414 2888.7414 Loop time of 68.6594 on 1 procs for 1000 steps with 2000 atoms Performance: 1.258 ns/day, 19.072 hours/ns, 14.565 timesteps/s, 29.129 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.579 | 68.579 | 68.579 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 0.02 Output | 6.6335e-05 | 6.6335e-05 | 6.6335e-05 | 0.0 | 0.00 Modify | 0.060162 | 0.060162 | 0.060162 | 0.0 | 0.09 Other | | 0.005557 | | | 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.091080327908, Press = 138.897833694022 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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) = 4.134 | 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 1000 -8434.4641 -8434.4641 -8504.4537 -8504.4537 270.86694 270.86694 23670.431 23670.431 2888.7414 2888.7414 2000 -8439.8217 -8439.8217 -8510.0872 -8510.0872 271.93475 271.93475 23678.457 23678.457 1294.761 1294.761 Loop time of 71.993 on 1 procs for 1000 steps with 2000 atoms Performance: 1.200 ns/day, 19.998 hours/ns, 13.890 timesteps/s, 27.780 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.91 | 71.91 | 71.91 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015148 | 0.015148 | 0.015148 | 0.0 | 0.02 Output | 5.329e-05 | 5.329e-05 | 5.329e-05 | 0.0 | 0.00 Modify | 0.062674 | 0.062674 | 0.062674 | 0.0 | 0.09 Other | | 0.005604 | | | 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: 224378 ave 224378 max 224378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224378 Ave neighs/atom = 112.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.044936470182, Press = 8.53765008831376 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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) = 4.134 | 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 2000 -8439.8217 -8439.8217 -8510.0872 -8510.0872 271.93475 271.93475 23678.457 23678.457 1294.761 1294.761 3000 -8440.2413 -8440.2413 -8508.8976 -8508.8976 265.70694 265.70694 23694.022 23694.022 487.34521 487.34521 Loop time of 72.2409 on 1 procs for 1000 steps with 2000 atoms Performance: 1.196 ns/day, 20.067 hours/ns, 13.843 timesteps/s, 27.685 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.158 | 72.158 | 72.158 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 0.02 Output | 8.0722e-05 | 8.0722e-05 | 8.0722e-05 | 0.0 | 0.00 Modify | 0.062344 | 0.062344 | 0.062344 | 0.0 | 0.09 Other | | 0.005465 | | | 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: 224308 ave 224308 max 224308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224308 Ave neighs/atom = 112.154 Neighbor list builds = 0 Dangerous builds = 0 23706.0966448106 LAMMPS calculation completed