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 = 3.52 3.52 3.52 Created orthogonal box = (0 -53.1544 0) to (37.5833 53.1544 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93421 6.06106 4.97803 Created 916 atoms create_atoms CPU = 0.00069809 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93421 6.06106 4.97803 Created 916 atoms create_atoms CPU = 0.000591993 secs 916 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 26 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.387 | 6.387 | 6.387 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8026.7709 0 -8026.7709 4002.2149 43 0 -8061.5143 0 -8061.5143 -2599.3685 Loop time of 0.614708 on 1 procs for 43 steps with 1816 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8026.77088218 -8061.50628989 -8061.51428136 Force two-norm initial, final = 27.2524 0.307803 Force max component initial, final = 4.98832 0.0216682 Final line search alpha, max atom move = 1 0.0216682 Iterations, force evaluations = 43 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59512 | 0.59512 | 0.59512 | 0.0 | 96.81 Neigh | 0.010886 | 0.010886 | 0.010886 | 0.0 | 1.77 Comm | 0.0052996 | 0.0052996 | 0.0052996 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003405 | | | 0.55 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11774 ave 11774 max 11774 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: 400320 ave 400320 max 400320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400320 Ave neighs/atom = 220.441 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.388 | 6.388 | 6.388 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -8061.5143 0 -8061.5143 -2599.3685 19889.397 45 0 -8061.5358 0 -8061.5358 -842.83232 19869.82 Loop time of 0.032299 on 1 procs for 2 steps with 1816 atoms 123.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8061.51428136 -8061.53400547 -8061.53578308 Force two-norm initial, final = 43.9615 0.310977 Force max component initial, final = 42.0949 0.0386943 Final line search alpha, max atom move = 0.000109659 4.24319e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031278 | 0.031278 | 0.031278 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007436 | | | 2.30 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11774 ave 11774 max 11774 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: 401248 ave 401248 max 401248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401248 Ave neighs/atom = 220.952 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.525 | 6.525 | 6.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8061.5358 0 -8061.5358 -842.83232 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11774 ave 11774 max 11774 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: 401448 ave 401448 max 401448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401448 Ave neighs/atom = 221.062 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) = 6.525 | 6.525 | 6.525 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 -8061.5358 -8061.5358 37.544396 106.30871 4.9782873 -842.83232 -842.83232 0.098933467 -2525.4757 -3.1202244 2.301183 603.94822 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11774 ave 11774 max 11774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200724 ave 200724 max 200724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401448 ave 401448 max 401448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401448 Ave neighs/atom = 221.062 Neighbor list builds = 0 Dangerous builds = 0 1816 -8020.59145409314 eV 2.30118299075678 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00