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 = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -59.5929 0) to (29.7949 59.5929 3.15825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.35206 4.35206 3.15825 Created 357 atoms create_atoms CPU = 0.000656843 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.35206 4.35206 3.15825 Created 357 atoms create_atoms CPU = 0.000379801 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 29 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 706 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.949 | 4.949 | 4.949 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4363.2217 0 -4363.2217 28440.959 65 0 -4485.201 0 -4485.201 -12699.979 Loop time of 0.481486 on 1 procs for 65 steps with 706 atoms 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4363.22170804 -4485.19709905 -4485.20100924 Force two-norm initial, final = 220.655 0.32405 Force max component initial, final = 97.8039 0.0400542 Final line search alpha, max atom move = 1 0.0400542 Iterations, force evaluations = 65 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46147 | 0.46147 | 0.46147 | 0.0 | 95.84 Neigh | 0.0085039 | 0.0085039 | 0.0085039 | 0.0 | 1.77 Comm | 0.0079489 | 0.0079489 | 0.0079489 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003564 | | | 0.74 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6902 ave 6902 max 6902 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: 117008 ave 117008 max 117008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117008 Ave neighs/atom = 165.734 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.95 | 4.95 | 4.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -4485.201 0 -4485.201 -12699.979 11215.363 91 0 -4489.2801 0 -4489.2801 21604.243 11075.677 Loop time of 0.114538 on 1 procs for 26 steps with 706 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 = -4485.20100924 -4489.27612437 -4489.28005323 Force two-norm initial, final = 293.744 10.9335 Force max component initial, final = 292.859 10.5322 Final line search alpha, max atom move = 0.00149133 0.0157069 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10682 | 0.10682 | 0.10682 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001684 | 0.001684 | 0.001684 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006035 | | | 5.27 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6908 ave 6908 max 6908 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: 117056 ave 117056 max 117056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117056 Ave neighs/atom = 165.802 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.096 | 5.096 | 5.096 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4489.2801 0 -4489.2801 21604.243 Loop time of 1.90735e-06 on 1 procs for 0 steps with 706 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8107 ave 8107 max 8107 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: 116884 ave 116884 max 116884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116884 Ave neighs/atom = 165.558 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) = 5.096 | 5.096 | 5.096 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 -4489.2801 -4489.2801 30.201206 119.18587 3.0769553 21604.243 21604.243 204.44502 63123.947 1484.3367 2.5830994 452.48275 Loop time of 1.90735e-06 on 1 procs for 0 steps with 706 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8107 ave 8107 max 8107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58442 ave 58442 max 58442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116884 ave 116884 max 116884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116884 Ave neighs/atom = 165.558 Neighbor list builds = 0 Dangerous builds = 0 706 -4489.28005323033 eV 2.58309942682022 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00