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 = 3.1472 3.1472 3.1472 Created orthogonal box = (0 0 0) to (31.472 31.472 31.472) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.472 31.472 31.472) create_atoms CPU = 0.000 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 31172.5992775416 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_424746498193_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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13569.421 -13569.421 -13640 -13640 273.15 273.15 31172.599 31172.599 2418.3731 2418.3731 1000 -13503.407 -13503.407 -13572.523 -13572.523 267.48733 267.48733 31167.012 31167.012 -559.72513 -559.72513 Loop time of 2.3988 on 1 procs for 1000 steps with 2000 atoms Performance: 36.018 ns/day, 0.666 hours/ns, 416.875 timesteps/s, 833.750 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3222 | 2.3222 | 2.3222 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011164 | 0.011164 | 0.011164 | 0.0 | 0.47 Output | 6.903e-05 | 6.903e-05 | 6.903e-05 | 0.0 | 0.00 Modify | 0.060384 | 0.060384 | 0.060384 | 0.0 | 2.52 Other | | 0.005019 | | | 0.21 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 = 271.782998843191, Press = -128.682448540162 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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 11 11 11 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13503.407 -13503.407 -13572.523 -13572.523 267.48733 267.48733 31167.012 31167.012 -559.72513 -559.72513 2000 -13501.092 -13501.092 -13571.326 -13571.326 271.81576 271.81576 31197.624 31197.624 -3850.1368 -3850.1368 Loop time of 3.17341 on 1 procs for 1000 steps with 2000 atoms Performance: 27.226 ns/day, 0.882 hours/ns, 315.119 timesteps/s, 630.237 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0935 | 3.0935 | 3.0935 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011565 | 0.011565 | 0.011565 | 0.0 | 0.36 Output | 2.9536e-05 | 2.9536e-05 | 2.9536e-05 | 0.0 | 0.00 Modify | 0.06309 | 0.06309 | 0.06309 | 0.0 | 1.99 Other | | 0.005183 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 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: 118318 ave 118318 max 118318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118318 Ave neighs/atom = 59.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.143962715909, Press = -17.2126710768291 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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 11 11 11 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13501.092 -13501.092 -13571.326 -13571.326 271.81576 271.81576 31197.624 31197.624 -3850.1368 -3850.1368 3000 -13502.639 -13502.639 -13572.724 -13572.724 271.23619 271.23619 31128.293 31128.293 3224.6329 3224.6329 Loop time of 3.18662 on 1 procs for 1000 steps with 2000 atoms Performance: 27.113 ns/day, 0.885 hours/ns, 313.812 timesteps/s, 627.623 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1076 | 3.1076 | 3.1076 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011403 | 0.011403 | 0.011403 | 0.0 | 0.36 Output | 2.9265e-05 | 2.9265e-05 | 2.9265e-05 | 0.0 | 0.00 Modify | 0.062522 | 0.062522 | 0.062522 | 0.0 | 1.96 Other | | 0.005104 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3060 ave 3060 max 3060 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: 118362 ave 118362 max 118362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118362 Ave neighs/atom = 59.181 Neighbor list builds = 0 Dangerous builds = 0 31160.9391594224 LAMMPS calculation completed Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 11 11 11 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13488.578 -13488.578 -13565.05 -13565.05 295.95594 295.95594 31096.845 31096.845 5988.394 5988.394 4000 -13490.47 -13490.47 -13564.115 -13564.115 285.01421 285.01421 31160.91 31160.91 -1022.9129 -1022.9129 Loop time of 3.22146 on 1 procs for 1000 steps with 2000 atoms Performance: 26.820 ns/day, 0.895 hours/ns, 310.418 timesteps/s, 620.836 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1419 | 3.1419 | 3.1419 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011749 | 0.011749 | 0.011749 | 0.0 | 0.36 Output | 3.732e-05 | 3.732e-05 | 3.732e-05 | 0.0 | 0.00 Modify | 0.062764 | 0.062764 | 0.062764 | 0.0 | 1.95 Other | | 0.004992 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3124 ave 3124 max 3124 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: 118722 ave 118722 max 118722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118722 Ave neighs/atom = 59.361 Neighbor list builds = 0 Dangerous builds = 0 31154.5470080709 LAMMPS calculation completed Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42