LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03207 4.03207 4.03207 Created orthogonal box = (0 -57.7345 0) to (57.7305 57.7345 4.03207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.78741 4.78741 4.03207 Created 822 atoms create_atoms CPU = 0.000226021 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.78741 4.78741 4.03207 Created 822 atoms create_atoms CPU = 0.000118971 secs 822 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 31 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1620 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.53 | 5.53 | 5.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5405.9024 0 -5405.9024 1213.7165 346 0 -5426.7295 0 -5426.7295 -5260.5975 Loop time of 2.68293 on 1 procs for 346 steps with 1620 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5405.90241095 -5426.7294689 -5426.7294689 Force two-norm initial, final = 25.1383 6.559e-06 Force max component initial, final = 5.58025 1.24184e-06 Final line search alpha, max atom move = 1 1.24184e-06 Iterations, force evaluations = 346 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6137 | 2.6137 | 2.6137 | 0.0 | 97.42 Neigh | 0.0086889 | 0.0086889 | 0.0086889 | 0.0 | 0.32 Comm | 0.03639 | 0.03639 | 0.03639 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02414 | | | 0.90 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9990 ave 9990 max 9990 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: 212380 ave 212380 max 212380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212380 Ave neighs/atom = 131.099 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.53 | 5.53 | 5.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 346 0 -5426.7295 0 -5426.7295 -5260.5975 26878.156 1346 0 -5426.8736 0 -5426.8736 -1808.5641 26760.184 Loop time of 8.61093 on 1 procs for 1000 steps with 1620 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5426.7294689 -5426.87358059 -5426.87358059 Force two-norm initial, final = 92.2339 0.00655074 Force max component initial, final = 67.108 0.00492161 Final line search alpha, max atom move = 0.378672 0.00186368 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1336 | 8.1336 | 8.1336 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10351 | 0.10351 | 0.10351 | 0.0 | 1.20 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3738 | | | 4.34 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9985 ave 9985 max 9985 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: 212760 ave 212760 max 212760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212760 Ave neighs/atom = 131.333 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 15 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.667 | 5.667 | 5.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5426.8736 0 -5426.8736 -1808.5641 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1620 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10010 ave 10010 max 10010 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: 212872 ave 212872 max 212872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212872 Ave neighs/atom = 131.402 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.667 | 5.667 | 5.667 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 -5426.8736 -5426.8736 57.619404 115.46907 4.0221165 -1808.5641 -1808.5641 0.29409804 -5425.7771 -0.20920464 2.5087185 971.80659 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10010 ave 10010 max 10010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106436 ave 106436 max 106436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212872 ave 212872 max 212872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212872 Ave neighs/atom = 131.402 Neighbor list builds = 0 Dangerous builds = 0 1620 -5426.87358059109 eV 2.50871847572579 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11