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 = 3.3058 3.3058 3.3058 Created orthogonal box = (0 0 0) to (33.058 33.058 33.058) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.058 33.058 33.058) 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: 36126.8189325202 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_261274272789_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 = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, 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 -16113.917 -16113.917 -16200 -16200 333.15 333.15 36126.819 36126.819 2545.0566 2545.0566 1000 -16032.417 -16032.417 -16117.247 -16117.247 328.29957 328.29957 36138.854 36138.854 -22.283247 -22.283247 Loop time of 2.36325 on 1 procs for 1000 steps with 2000 atoms Performance: 36.560 ns/day, 0.656 hours/ns, 423.147 timesteps/s, 846.293 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 | 2.2867 | 2.2867 | 2.2867 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010943 | 0.010943 | 0.010943 | 0.0 | 0.46 Output | 7.972e-05 | 7.972e-05 | 7.972e-05 | 0.0 | 0.00 Modify | 0.060648 | 0.060648 | 0.060648 | 0.0 | 2.57 Other | | 0.004884 | | | 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 = 330.568127535029, Press = -50.5553664432698 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 = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, 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) = 3.701 | 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 1000 -16032.417 -16032.417 -16117.247 -16117.247 328.29957 328.29957 36138.854 36138.854 -22.283247 -22.283247 2000 -16029.74 -16029.74 -16115.081 -16115.081 330.279 330.279 36122.902 36122.902 62.15671 62.15671 Loop time of 3.1624 on 1 procs for 1000 steps with 2000 atoms Performance: 27.321 ns/day, 0.878 hours/ns, 316.215 timesteps/s, 632.431 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 | 3.0834 | 3.0834 | 3.0834 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011023 | 0.011023 | 0.011023 | 0.0 | 0.35 Output | 3.9624e-05 | 3.9624e-05 | 3.9624e-05 | 0.0 | 0.00 Modify | 0.062887 | 0.062887 | 0.062887 | 0.0 | 1.99 Other | | 0.005008 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 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: 116372 ave 116372 max 116372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116372 Ave neighs/atom = 58.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.427365706843, Press = -5.75437610820446 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 = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, 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) = 3.701 | 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 2000 -16029.74 -16029.74 -16115.081 -16115.081 330.279 330.279 36122.902 36122.902 62.15671 62.15671 3000 -16032.703 -16032.703 -16118.939 -16118.939 333.74337 333.74337 36137.977 36137.977 98.096304 98.096304 Loop time of 3.16884 on 1 procs for 1000 steps with 2000 atoms Performance: 27.265 ns/day, 0.880 hours/ns, 315.573 timesteps/s, 631.145 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 | 3.0905 | 3.0905 | 3.0905 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011041 | 0.011041 | 0.011041 | 0.0 | 0.35 Output | 3.9945e-05 | 3.9945e-05 | 3.9945e-05 | 0.0 | 0.00 Modify | 0.062325 | 0.062325 | 0.062325 | 0.0 | 1.97 Other | | 0.004917 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 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: 116464 ave 116464 max 116464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116464 Ave neighs/atom = 58.232 Neighbor list builds = 0 Dangerous builds = 0 36138.5631743835 LAMMPS calculation completed Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73