LAMMPS (24 Jan 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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -33.8884 0) to (41.5011 33.8884 7.01497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74298 4.35671 4.67665 Created 845 atoms create_atoms CPU = 0.00113106 secs 845 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74298 4.35671 4.67665 Created 845 atoms create_atoms CPU = 0.000930071 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 12 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1662 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 12 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 8.782 | 8.782 | 8.782 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6661.8364 0 -6661.8364 25114.951 102 0 -6895.174 0 -6895.174 -9894.4578 Loop time of 6.31471 on 1 procs for 102 steps with 1662 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 = -6661.83637949 -6895.167192 -6895.17401128 Force two-norm initial, final = 184.585 0.362793 Force max component initial, final = 31.1348 0.0389241 Final line search alpha, max atom move = 1 0.0389241 Iterations, force evaluations = 102 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2103 | 6.2103 | 6.2103 | 0.0 | 98.35 Neigh | 0.072047 | 0.072047 | 0.072047 | 0.0 | 1.14 Comm | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01067 | | | 0.17 Nlocal: 1662 ave 1662 max 1662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13846 ave 13846 max 13846 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: 997610 ave 997610 max 997610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997610 Ave neighs/atom = 600.247 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.783 | 8.783 | 8.783 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102 0 -6895.174 0 -6895.174 -9894.4578 19731.773 106 0 -6895.4543 0 -6895.4543 -2142.4726 19640.32 Loop time of 0.253336 on 1 procs for 4 steps with 1662 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 = -6895.17401128 -6895.45385256 -6895.45431396 Force two-norm initial, final = 165.626 0.430448 Force max component initial, final = 132.864 0.0542152 Final line search alpha, max atom move = 0.000212424 1.15166e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25018 | 0.25018 | 0.25018 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002362 | | | 0.93 Nlocal: 1662 ave 1662 max 1662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13912 ave 13912 max 13912 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: 998048 ave 998048 max 998048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998048 Ave neighs/atom = 600.51 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 12 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 8.922 | 8.922 | 8.922 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6895.4543 0 -6895.4543 -2142.4726 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1662 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 1662 ave 1662 max 1662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13989 ave 13989 max 13989 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: 1.0007e+06 ave 1.0007e+06 max 1.0007e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1000702 Ave neighs/atom = 602.107 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) = 8.922 | 8.922 | 8.922 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 -6895.4543 -6895.4543 41.42994 67.776753 6.9944488 -2142.4726 -2142.4726 -4.4150688 -6423.0208 0.018051814 2.3314926 2482.9484 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1662 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1662 ave 1662 max 1662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13989 ave 13989 max 13989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 500351 ave 500351 max 500351 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0007e+06 ave 1.0007e+06 max 1.0007e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1000702 Ave neighs/atom = 602.107 Neighbor list builds = 0 Dangerous builds = 0 1662 -6895.45431395736 eV 2.33149262778279 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07