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 = 3.1805689 3.1805689 3.1805689 Created orthogonal box = (0 0 0) to (31.805689 31.805689 31.805689) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.805689 31.805689 31.805689) create_atoms CPU = 0.000 seconds Initial system volume: 32174.6944849008 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_489351836217_004#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 = 8.78363 ghost atom cutoff = 8.78363 binsize = 4.391815, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16485.343 -16485.343 -16555.922 -16555.922 273.15 273.15 32174.694 32174.694 2343.0436 2343.0436 1000 -16420.011 -16420.011 -16489.689 -16489.689 269.66036 269.66036 32264.136 32264.136 1202.1294 1202.1294 Loop time of 3.51322 on 1 procs for 1000 steps with 2000 atoms Performance: 24.593 ns/day, 0.976 hours/ns, 284.639 timesteps/s, 569.279 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 | 3.4172 | 3.4172 | 3.4172 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 0.61 Output | 0.00017311 | 0.00017311 | 0.00017311 | 0.0 | 0.00 Modify | 0.067511 | 0.067511 | 0.067511 | 0.0 | 1.92 Other | | 0.007025 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.779771773396, Press = 3.02218585124214 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 = 8.78363 ghost atom cutoff = 8.78363 binsize = 4.391815, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16420.011 -16420.011 -16489.689 -16489.689 269.66036 269.66036 32264.136 32264.136 1202.1294 1202.1294 2000 -16414.763 -16414.763 -16484.392 -16484.392 269.47036 269.47036 32305.52 32305.52 -2091.7125 -2091.7125 Loop time of 3.56407 on 1 procs for 1000 steps with 2000 atoms Performance: 24.242 ns/day, 0.990 hours/ns, 280.578 timesteps/s, 561.156 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4708 | 3.4708 | 3.4708 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020172 | 0.020172 | 0.020172 | 0.0 | 0.57 Output | 5.7528e-05 | 5.7528e-05 | 5.7528e-05 | 0.0 | 0.00 Modify | 0.066528 | 0.066528 | 0.066528 | 0.0 | 1.87 Other | | 0.006472 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336124 ave 336124 max 336124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336124 Ave neighs/atom = 168.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452173716287, Press = -6.74706306563711 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 = 8.78363 ghost atom cutoff = 8.78363 binsize = 4.391815, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16414.763 -16414.763 -16484.392 -16484.392 269.47036 269.47036 32305.52 32305.52 -2091.7125 -2091.7125 3000 -16417.72 -16417.72 -16487.756 -16487.756 271.04704 271.04704 32292.333 32292.333 -1124.1393 -1124.1393 Loop time of 3.88155 on 1 procs for 1000 steps with 2000 atoms Performance: 22.259 ns/day, 1.078 hours/ns, 257.629 timesteps/s, 515.257 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7817 | 3.7817 | 3.7817 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.56 Output | 0.0001384 | 0.0001384 | 0.0001384 | 0.0 | 0.00 Modify | 0.070941 | 0.070941 | 0.070941 | 0.0 | 1.83 Other | | 0.006898 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336054 ave 336054 max 336054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336054 Ave neighs/atom = 168.027 Neighbor list builds = 0 Dangerous builds = 0 32283.2556271207 LAMMPS calculation completed ed