LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0.0000000 -32.304570 0.0000000) to (27.973835 32.304570 5.4861205) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0209448 4.9694466 5.4861205 Created 318 atoms create_atoms CPU = 0.001 seconds 318 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0209448 4.9694466 5.4861205 Created 316 atoms create_atoms CPU = 0.000 seconds 316 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 8 17 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 624 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 8 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4162.5145 0 -4162.5145 33499.824 30 0 -4214.9995 0 -4214.9995 11263.864 Loop time of 3.90743 on 1 procs for 30 steps with 624 atoms 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4162.51448934769 -4214.99548863041 -4214.99950399428 Force two-norm initial, final = 63.328945 0.18397629 Force max component initial, final = 11.352747 0.042578026 Final line search alpha, max atom move = 0.67043195 0.028545669 Iterations, force evaluations = 30 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9028 | 3.9028 | 3.9028 | 0.0 | 99.88 Neigh | 0.002004 | 0.002004 | 0.002004 | 0.0 | 0.05 Comm | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001116 | | | 0.03 Nlocal: 624.000 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4229.00 ave 4229 max 4229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83984.0 ave 83984 max 83984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83984 Ave neighs/atom = 134.58974 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -4214.9995 0 -4214.9995 11263.864 9915.4245 33 0 -4215.0746 0 -4215.0746 4815.8555 9941.6962 Loop time of 0.354322 on 1 procs for 3 steps with 624 atoms 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4214.99950399428 -4215.07136643521 -4215.07461455064 Force two-norm initial, final = 67.660422 0.25239253 Force max component initial, final = 59.321095 0.090819894 Final line search alpha, max atom move = 0.00012119617 1.1007024e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35377 | 0.35377 | 0.35377 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001254 | 0.0001254 | 0.0001254 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004235 | | | 0.12 Nlocal: 624.000 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4199.00 ave 4199 max 4199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84092.0 ave 84092 max 84092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84092 Ave neighs/atom = 134.76282 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 8 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.656 | 4.656 | 4.656 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4215.0746 0 -4215.0746 4815.8555 Loop time of 2.10002e-06 on 1 procs for 0 steps with 624 atoms 142.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.1e-06 | | |100.00 Nlocal: 624.000 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4191.00 ave 4191 max 4191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83980.0 ave 83980 max 83980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83980 Ave neighs/atom = 134.58333 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.656 | 4.656 | 4.656 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4215.0746 -4215.0746 28.040852 64.60914 5.48751 4815.8555 4815.8555 14.671349 14424.639 8.2560113 2.4316408 553.55303 Loop time of 2.30002e-06 on 1 procs for 0 steps with 624 atoms 173.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.3e-06 | | |100.00 Nlocal: 624.000 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4191.00 ave 4191 max 4191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41990.0 ave 41990 max 41990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83980.0 ave 83980 max 83980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83980 Ave neighs/atom = 134.58333 Neighbor list builds = 0 Dangerous builds = 0 624 -4215.07461455064 eV 2.43164082460615 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04