LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1707 3.1707 3.1707 Created orthogonal box = (0 -37.5194 0) to (45.9478 37.5194 7.7666) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.25118 4.82351 5.17773 Created 845 atoms create_atoms CPU = 0.000441074 secs 845 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.25118 4.82351 5.17773 Created 845 atoms create_atoms CPU = 0.000321865 secs 845 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 14 23 3 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1668 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.091 | 5.091 | 5.091 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17887.404 0 -17887.404 8937.7578 76 0 -17997.61 0 -17997.61 -5537.6995 Loop time of 60.7522 on 1 procs for 76 steps with 1668 atoms 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17887.4039082 -17997.6001277 -17997.6099441 Force two-norm initial, final = 61.5306 0.310701 Force max component initial, final = 9.01871 0.0377213 Final line search alpha, max atom move = 1 0.0377213 Iterations, force evaluations = 76 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.695 | 60.695 | 60.695 | 0.0 | 99.91 Neigh | 0.048344 | 0.048344 | 0.048344 | 0.0 | 0.08 Comm | 0.0042279 | 0.0042279 | 0.0042279 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00454 | | | 0.01 Nlocal: 1668 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376 ave 5376 max 5376 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: 107278 ave 107278 max 107278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107278 Ave neighs/atom = 64.3153 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.091 | 5.091 | 5.091 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -17997.61 0 -17997.61 -5537.6995 26778.194 78 0 -17997.667 0 -17997.667 -1605.7495 26738.374 Loop time of 2.38478 on 1 procs for 2 steps with 1668 atoms 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17997.6099441 -17997.666532 -17997.6665387 Force two-norm initial, final = 107.67 0.395544 Force max component initial, final = 77.0348 0.235898 Final line search alpha, max atom move = 0.00237585 0.000560457 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3839 | 2.3839 | 2.3839 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000653 | | | 0.03 Nlocal: 1668 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 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: 107172 ave 107172 max 107172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107172 Ave neighs/atom = 64.2518 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.229 | 5.229 | 5.229 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17997.667 0 -17997.667 -1605.7495 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1668 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: 1668 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5478 ave 5478 max 5478 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: 107188 ave 107188 max 107188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107188 Ave neighs/atom = 64.2614 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) = 5.229 | 5.229 | 5.229 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 -17997.667 -17997.667 45.914632 75.038789 7.7606495 -1605.7495 -1605.7495 -0.34710126 -4831.0257 14.124293 2.3162821 1468.8445 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1668 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: 1668 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5478 ave 5478 max 5478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53594 ave 53594 max 53594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107188 ave 107188 max 107188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107188 Ave neighs/atom = 64.2614 Neighbor list builds = 0 Dangerous builds = 0 1668 -5113.66647357704 eV 2.31628206907595 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:04