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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -44.4231 0) to (22.21 44.4231 3.14096) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.55359 3.55359 3.14096 Created 202 atoms create_atoms CPU = 0.000421047 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.55359 3.55359 3.14096 Created 202 atoms create_atoms CPU = 0.000189066 secs 202 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 16 1 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 404 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 4.921 | 4.921 | 4.921 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2316.5588 0 -2316.5588 216105.53 70 0 -2713.7942 0 -2713.7942 41741.006 Loop time of 0.895447 on 1 procs for 70 steps with 404 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.55875729 -2713.79176959 -2713.79418262 Force two-norm initial, final = 427.148 0.252528 Force max component initial, final = 109.309 0.0338958 Final line search alpha, max atom move = 1 0.0338958 Iterations, force evaluations = 70 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87817 | 0.87817 | 0.87817 | 0.0 | 98.07 Neigh | 0.0063698 | 0.0063698 | 0.0063698 | 0.0 | 0.71 Comm | 0.0083022 | 0.0083022 | 0.0083022 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002603 | | | 0.29 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7884 ave 7884 max 7884 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: 166672 ave 166672 max 166672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166672 Ave neighs/atom = 412.554 Neighbor list builds = 1 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.922 | 4.922 | 4.922 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -2713.7942 0 -2713.7942 41741.006 6197.9645 191 0 -2722.9773 0 -2722.9773 -2377.5234 6285.4823 Loop time of 0.944973 on 1 procs for 121 steps with 404 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2713.79418262 -2722.97583382 -2722.97730419 Force two-norm initial, final = 217.718 5.47128 Force max component initial, final = 204.45 3.34641 Final line search alpha, max atom move = 0.000277381 0.000928231 Iterations, force evaluations = 121 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90514 | 0.90514 | 0.90514 | 0.0 | 95.78 Neigh | 0.0053542 | 0.0053542 | 0.0053542 | 0.0 | 0.57 Comm | 0.0090249 | 0.0090249 | 0.0090249 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02545 | | | 2.69 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8650 ave 8650 max 8650 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: 163320 ave 163320 max 163320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163320 Ave neighs/atom = 404.257 Neighbor list builds = 1 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.066 | 5.066 | 5.066 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2722.9773 0 -2722.9773 -2377.5234 Loop time of 1.90735e-06 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596 ave 8596 max 8596 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: 165952 ave 165952 max 165952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165952 Ave neighs/atom = 410.772 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) = 5.066 | 5.066 | 5.066 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 -2722.9773 -2722.9773 24.025091 88.846126 2.9446594 -2377.5234 -2377.5234 -459.82634 -5873.0512 -799.69275 2.5895356 473.58551 Loop time of 1.90735e-06 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82976 ave 82976 max 82976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165952 ave 165952 max 165952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165952 Ave neighs/atom = 410.772 Neighbor list builds = 0 Dangerous builds = 0 404 -2722.97730419378 eV 2.58953556506262 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01