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 = 4.05 4.05 4.05 Created orthogonal box = (0 -59.9386 0) to (48.9363 59.9386 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.03325 5.74715 6.61362 Created 1755 atoms create_atoms CPU = 0.000671148 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.03325 5.74715 6.61362 Created 1755 atoms create_atoms CPU = 0.000556946 secs 1755 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 28 3 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 3464 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 7.414 | 7.414 | 7.414 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11581.102 0 -11581.102 -2159.4264 56 0 -11609.309 0 -11609.309 -5010.2666 Loop time of 1.4665 on 1 procs for 56 steps with 3464 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11581.1024192 -11609.2985353 -11609.3093865 Force two-norm initial, final = 15.692 0.247278 Force max component initial, final = 2.04916 0.0260641 Final line search alpha, max atom move = 1 0.0260641 Iterations, force evaluations = 56 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4336 | 1.4336 | 1.4336 | 0.0 | 97.76 Neigh | 0.01683 | 0.01683 | 0.01683 | 0.0 | 1.15 Comm | 0.0079203 | 0.0079203 | 0.0079203 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008148 | | | 0.56 Nlocal: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11340 ave 11340 max 11340 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: 600572 ave 600572 max 600572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600572 Ave neighs/atom = 173.375 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.415 | 7.415 | 7.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -11609.309 0 -11609.309 -5010.2666 58196.722 60 0 -11609.796 0 -11609.796 -650.93956 57873.681 Loop time of 0.061342 on 1 procs for 4 steps with 3464 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11609.3093865 -11609.7940073 -11609.7960974 Force two-norm initial, final = 247.978 5.36323 Force max component initial, final = 188.163 4.86147 Final line search alpha, max atom move = 0.000104128 0.000506215 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059739 | 0.059739 | 0.059739 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001256 | | | 2.05 Nlocal: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11281 ave 11281 max 11281 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: 601196 ave 601196 max 601196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601196 Ave neighs/atom = 173.555 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 7.552 | 7.552 | 7.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11609.796 0 -11609.796 -650.93956 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3464 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: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11293 ave 11293 max 11293 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: 601570 ave 601570 max 601570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601570 Ave neighs/atom = 173.663 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) = 7.552 | 7.552 | 7.552 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 -11609.796 -11609.796 48.772139 119.87715 9.8985797 -650.93956 -650.93956 62.000074 -2149.1073 134.28857 2.5217638 2208.084 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3464 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: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11293 ave 11293 max 11293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300785 ave 300785 max 300785 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 601570 ave 601570 max 601570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601570 Ave neighs/atom = 173.663 Neighbor list builds = 0 Dangerous builds = 0 3464 -11588.7370052522 eV 2.52176378845976 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01