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 = 3.615 3.615 3.615 Created orthogonal box = (0 -72.4841 0) to (41.8467 72.4841 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62119 5.76959 6.26136 Created 1610 atoms create_atoms CPU = 0.0010252 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62119 5.76959 6.26136 Created 1610 atoms create_atoms CPU = 0.000912905 secs 1610 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 = 11 38 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 28 atoms, new total = 3192 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 = 11 38 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) = 7.047 | 7.047 | 7.047 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11226.045 0 -11226.045 1998.2429 97 0 -11270.883 0 -11270.883 -6343.9443 Loop time of 1.83408 on 1 procs for 97 steps with 3192 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11226.0445546 -11270.8736945 -11270.8831685 Force two-norm initial, final = 46.6001 0.305072 Force max component initial, final = 9.19743 0.0851664 Final line search alpha, max atom move = 1 0.0851664 Iterations, force evaluations = 97 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7315 | 1.7315 | 1.7315 | 0.0 | 94.41 Neigh | 0.072648 | 0.072648 | 0.072648 | 0.0 | 3.96 Comm | 0.01764 | 0.01764 | 0.01764 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01232 | | | 0.67 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13312 ave 13312 max 13312 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: 517588 ave 517588 max 517588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517588 Ave neighs/atom = 162.152 Neighbor list builds = 5 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.55 | 10.55 | 10.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -11270.883 0 -11270.883 -6343.9443 37984.173 100 0 -11271.162 0 -11271.162 -1013.5248 37835.819 Loop time of 0.0511582 on 1 procs for 3 steps with 3192 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11270.8831685 -11271.1562703 -11271.1623855 Force two-norm initial, final = 200.356 9.51561 Force max component initial, final = 159.161 9.46597 Final line search alpha, max atom move = 3.82108e-05 0.000361702 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04933 | 0.04933 | 0.04933 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001431 | | | 2.80 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13353 ave 13353 max 13353 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: 516176 ave 516176 max 516176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516176 Ave neighs/atom = 161.709 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 38 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) = 10.32 | 10.32 | 10.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11271.162 0 -11271.162 -1013.5248 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13390 ave 13390 max 13390 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: 525224 ave 525224 max 525224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525224 Ave neighs/atom = 164.544 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) = 10.32 | 10.32 | 10.32 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 -11271.162 -11271.162 41.743618 144.96829 6.2523035 -1013.5248 -1013.5248 -38.360353 -3402.4752 400.26122 2.3126202 1213.0714 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13390 ave 13390 max 13390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262612 ave 262612 max 262612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525224 ave 525224 max 525224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525224 Ave neighs/atom = 164.544 Neighbor list builds = 0 Dangerous builds = 0 3192 -11271.1623855065 eV 2.31262017518008 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02