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 = 4.9101304 4.9101304 4.9101304 Created orthogonal box = (0 0 0) to (49.101304 49.101304 49.101304) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.101304 49.101304 49.101304) create_atoms CPU = 0.001 seconds Initial system volume: 118380.203162757 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_119135752160_005#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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7947.7878 -7947.7878 -8119.9968 -8119.9968 333.15 333.15 118380.2 118380.2 1553.8088 1553.8088 1000 -7816.1813 -7816.1813 -7988.2757 -7988.2757 332.92837 332.92837 121357.35 121357.35 -582.79909 -582.79909 Loop time of 4.50249 on 1 procs for 1000 steps with 4000 atoms Performance: 19.189 ns/day, 1.251 hours/ns, 222.099 timesteps/s, 888.397 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 | 4.2956 | 4.2956 | 4.2956 | 0.0 | 95.41 Neigh | 0.049281 | 0.049281 | 0.049281 | 0.0 | 1.09 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 0.49 Output | 0.00012624 | 0.00012624 | 0.00012624 | 0.0 | 0.00 Modify | 0.1237 | 0.1237 | 0.1237 | 0.0 | 2.75 Other | | 0.0115 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5741 ave 5741 max 5741 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: 255438 ave 255438 max 255438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255438 Ave neighs/atom = 63.8595 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 331.980098948853, Press = -21.4372324654152 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 13 13 13 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) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7816.1813 -7816.1813 -7988.2757 -7988.2757 332.92837 332.92837 121357.35 121357.35 -582.79909 -582.79909 2000 -7808.9608 -7808.9608 -7975.7 -7975.7 322.56837 322.56837 121385.15 121385.15 107.28004 107.28004 Loop time of 4.54333 on 1 procs for 1000 steps with 4000 atoms Performance: 19.017 ns/day, 1.262 hours/ns, 220.103 timesteps/s, 880.412 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 | 4.3431 | 4.3431 | 4.3431 | 0.0 | 95.59 Neigh | 0.039601 | 0.039601 | 0.039601 | 0.0 | 0.87 Comm | 0.022255 | 0.022255 | 0.022255 | 0.0 | 0.49 Output | 6.4371e-05 | 6.4371e-05 | 6.4371e-05 | 0.0 | 0.00 Modify | 0.12705 | 0.12705 | 0.12705 | 0.0 | 2.80 Other | | 0.01125 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 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: 254468 ave 254468 max 254468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254468 Ave neighs/atom = 63.617 Neighbor list builds = 4 Dangerous builds = 0 121452.366109081 LAMMPS calculation completed