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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -41.1026 0) to (20.5496 41.1026 3.52422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83519 4.83519 3.52422 Created 274 atoms create_atoms CPU = 0.000233173 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83519 4.83519 3.52422 Created 274 atoms create_atoms CPU = 9.60827e-05 secs 274 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 7 27 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2386.7743 0 -2386.7743 3099.2132 38 0 -2397.6043 0 -2397.6043 732.94773 Loop time of 0.091789 on 1 procs for 38 steps with 540 atoms 108.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2386.77427552 -2397.60195481 -2397.60433258 Force two-norm initial, final = 17.3641 0.154282 Force max component initial, final = 4.57062 0.0339902 Final line search alpha, max atom move = 1 0.0339902 Iterations, force evaluations = 38 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087259 | 0.087259 | 0.087259 | 0.0 | 95.06 Neigh | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 1.82 Comm | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001046 | | | 1.14 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3947 ave 3947 max 3947 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: 46324 ave 46324 max 46324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46324 Ave neighs/atom = 85.7852 Neighbor list builds = 1 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -2397.6043 0 -2397.6043 732.94773 5953.404 40 0 -2397.6081 0 -2397.6081 1284.4007 5951.7151 Loop time of 0.00574207 on 1 procs for 2 steps with 540 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2397.60433258 -2397.60776048 -2397.60806739 Force two-norm initial, final = 6.32469 0.156767 Force max component initial, final = 5.71005 0.0304711 Final line search alpha, max atom move = 0.000302187 9.20796e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0053151 | 0.0053151 | 0.0053151 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003228 | | | 5.62 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3957 ave 3957 max 3957 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: 46324 ave 46324 max 46324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46324 Ave neighs/atom = 85.7852 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.62 | 4.62 | 4.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2397.6081 0 -2397.6081 1284.4007 Loop time of 9.05991e-06 on 1 procs for 0 steps with 540 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 | | 9.06e-06 | | |100.00 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3952 ave 3952 max 3952 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: 46332 ave 46332 max 46332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46332 Ave neighs/atom = 85.8 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) = 4.62 | 4.62 | 4.62 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 -2397.6081 -2397.6081 20.56377 82.205288 3.520786 1284.4007 1284.4007 -6.6427435 3864.7711 -4.9263407 2.1945396 246.7943 Loop time of 1.19209e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3952 ave 3952 max 3952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23166 ave 23166 max 23166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46332 ave 46332 max 46332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46332 Ave neighs/atom = 85.8 Neighbor list builds = 0 Dangerous builds = 0 540 -2397.60806739002 eV 2.19453962770825 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00