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 = 2.81478 2.81478 2.81478 Created orthogonal box = (0 -50.9806 0) to (18.0234 50.9806 3.9807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83554 4.35176 3.9807 Created 330 atoms create_atoms CPU = 0.000260115 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83554 4.35176 3.9807 Created 330 atoms create_atoms CPU = 0.000193834 secs 330 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 28 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 656 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.94 | 4.94 | 4.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2556.2616 0 -2556.2616 76953.169 76 0 -2695.2195 0 -2695.2195 5310.9682 Loop time of 0.457716 on 1 procs for 76 steps with 656 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2556.2616125 -2695.21689677 -2695.21946685 Force two-norm initial, final = 206.748 0.239274 Force max component initial, final = 47.5746 0.0452636 Final line search alpha, max atom move = 1 0.0452636 Iterations, force evaluations = 76 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4456 | 0.4456 | 0.4456 | 0.0 | 97.35 Neigh | 0.0031919 | 0.0031919 | 0.0031919 | 0.0 | 0.70 Comm | 0.0059884 | 0.0059884 | 0.0059884 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002933 | | | 0.64 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6199 ave 6199 max 6199 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: 109168 ave 109168 max 109168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109168 Ave neighs/atom = 166.415 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.94 | 4.94 | 4.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -2695.2195 0 -2695.2195 5310.9682 7315.2741 78 0 -2695.2491 0 -2695.2491 659.91264 7332.7797 Loop time of 0.0124478 on 1 procs for 2 steps with 656 atoms 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2695.21946685 -2695.24812646 -2695.24911628 Force two-norm initial, final = 35.0914 0.434903 Force max component initial, final = 25.3809 0.271754 Final line search alpha, max atom move = 0.00020894 5.67804e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011877 | 0.011877 | 0.011877 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004303 | | | 3.46 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6219 ave 6219 max 6219 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: 109268 ave 109268 max 109268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109268 Ave neighs/atom = 166.567 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2695.2491 0 -2695.2491 659.91264 Loop time of 2.14577e-06 on 1 procs for 0 steps with 656 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 | | 2.146e-06 | | |100.00 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6219 ave 6219 max 6219 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: 109244 ave 109244 max 109244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109244 Ave neighs/atom = 166.53 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) = 5.078 | 5.078 | 5.078 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 -2695.2491 -2695.2491 18.045094 101.96125 3.9854222 659.91264 659.91264 -59.448514 1989.0508 50.135596 2.2784189 304.12734 Loop time of 1.90735e-06 on 1 procs for 0 steps with 656 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 | | 1.907e-06 | | |100.00 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6219 ave 6219 max 6219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54622 ave 54622 max 54622 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109244 ave 109244 max 109244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109244 Ave neighs/atom = 166.53 Neighbor list builds = 0 Dangerous builds = 0 656 -2695.24911627727 eV 2.27841888285136 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00