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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -72.450367 0.0000000) to (41.827153 72.450367 6.2584463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6185727 5.7669057 6.2584463 Created 1609 atoms create_atoms CPU = 0.002 seconds 1609 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6185727 5.7669057 6.2584463 Created 1609 atoms create_atoms CPU = 0.002 seconds 1609 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 43 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 3191 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 43 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.639 | 6.639 | 6.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11221.306 0 -11221.306 1908.2477 40 0 -11262.421 0 -11262.421 -5770.0746 Loop time of 3.5467 on 1 procs for 40 steps with 3191 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11221.3061717048 -11262.4117322577 -11262.4206053001 Force two-norm initial, final = 53.847058 0.27705008 Force max component initial, final = 10.587127 0.099902542 Final line search alpha, max atom move = 0.49754138 0.049705649 Iterations, force evaluations = 40 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5354 | 3.5354 | 3.5354 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064097 | 0.0064097 | 0.0064097 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004916 | | | 0.14 Nlocal: 3191.00 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12178.0 ave 12178 max 12178 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: 421408.0 ave 421408 max 421408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421408 Ave neighs/atom = 132.06142 Neighbor list builds = 0 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.639 | 6.639 | 6.639 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -11262.421 0 -11262.421 -5770.0746 37931.098 43 0 -11262.577 0 -11262.577 -1834.0663 37824.361 Loop time of 0.264082 on 1 procs for 3 steps with 3191 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11262.4206053002 -11262.5771654327 -11262.5772859415 Force two-norm initial, final = 155.18801 0.31218999 Force max component initial, final = 120.10033 0.10301515 Final line search alpha, max atom move = 0.00044292388 4.5627869e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26205 | 0.26205 | 0.26205 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004152 | 0.0004152 | 0.0004152 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001612 | | | 0.61 Nlocal: 3191.00 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12200.0 ave 12200 max 12200 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: 414220.0 ave 414220 max 414220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414220 Ave neighs/atom = 129.80884 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 43 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.777 | 6.777 | 6.777 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11262.577 0 -11262.577 -1834.0663 Loop time of 2.00002e-06 on 1 procs for 0 steps with 3191 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 3191.00 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12206.0 ave 12206 max 12206 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: 415252.0 ave 415252 max 415252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415252 Ave neighs/atom = 130.13225 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) = 6.777 | 6.777 | 6.777 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 -11262.577 -11262.577 41.777614 144.90073 6.2482353 -1834.0663 -1834.0663 -4.3583809 -5495.4411 -2.3994164 2.2700541 1049.3023 Loop time of 2.59979e-06 on 1 procs for 0 steps with 3191 atoms 153.9% 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 | | 2.6e-06 | | |100.00 Nlocal: 3191.00 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12206.0 ave 12206 max 12206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207626.0 ave 207626 max 207626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415252.0 ave 415252 max 415252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415252 Ave neighs/atom = 130.13225 Neighbor list builds = 0 Dangerous builds = 0 3191 -11262.5772859415 eV 2.27005412768954 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04