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 -54.0378 0) to (27.0175 54.0378 2.86385) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.94638 3.94638 2.86385 Created 357 atoms create_atoms CPU = 0.000586033 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.94638 3.94638 2.86385 Created 357 atoms create_atoms CPU = 0.000360012 secs 357 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 = 5 19 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 710 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 = 5 19 1 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) = 6.246 | 6.246 | 6.246 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2890.517 0 -2890.517 21183.845 114 0 -2955.2919 0 -2955.2919 256.02785 Loop time of 3.32754 on 1 procs for 114 steps with 710 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 = -2890.5169568 -2955.2889215 -2955.29186623 Force two-norm initial, final = 95.3484 0.241855 Force max component initial, final = 35.9791 0.0295519 Final line search alpha, max atom move = 1 0.0295519 Iterations, force evaluations = 114 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2709 | 3.2709 | 3.2709 | 0.0 | 98.30 Neigh | 0.024196 | 0.024196 | 0.024196 | 0.0 | 0.73 Comm | 0.025456 | 0.025456 | 0.025456 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006953 | | | 0.21 Nlocal: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14828 ave 14828 max 14828 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: 429920 ave 429920 max 429920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429920 Ave neighs/atom = 605.521 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 : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.246 | 6.246 | 6.246 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114 0 -2955.2919 0 -2955.2919 256.02785 8362.2499 131 0 -2956.1179 0 -2956.1179 11317.164 8307.1986 Loop time of 0.331981 on 1 procs for 17 steps with 710 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 = -2955.29186623 -2956.11685447 -2956.11786007 Force two-norm initial, final = 83.7032 0.900166 Force max component initial, final = 78.8662 0.197807 Final line search alpha, max atom move = 0.000433825 8.58139e-05 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32337 | 0.32337 | 0.32337 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022194 | 0.0022194 | 0.0022194 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006393 | | | 1.93 Nlocal: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14855 ave 14855 max 14855 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: 429816 ave 429816 max 429816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429816 Ave neighs/atom = 605.375 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 = 5 19 1 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) = 6.384 | 6.384 | 6.384 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2956.1179 0 -2956.1179 11317.164 Loop time of 9.53674e-07 on 1 procs for 0 steps with 710 atoms 314.6% 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: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14790 ave 14790 max 14790 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: 431770 ave 431770 max 431770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431770 Ave neighs/atom = 608.127 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) = 6.384 | 6.384 | 6.384 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 -2956.1179 -2956.1179 27.290835 108.0757 2.8164997 11317.164 11317.164 -28.615561 33942.588 37.519592 2.3525896 282.90191 Loop time of 1.90735e-06 on 1 procs for 0 steps with 710 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: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215885 ave 215885 max 215885 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431770 ave 431770 max 431770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431770 Ave neighs/atom = 608.127 Neighbor list builds = 0 Dangerous builds = 0 710 -2956.11786006634 eV 2.35258960739048 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03