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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -47.2526 0) to (23.6243 47.2526 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55865 5.55865 4.05153 Created 274 atoms create_atoms CPU = 0.000173092 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55865 5.55865 4.05153 Created 274 atoms create_atoms CPU = 6.69956e-05 secs 274 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 6 24 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.494 | 4.494 | 4.494 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1770.5123 0 -1770.5123 24410.684 76 0 -1806.4335 0 -1806.4335 2824.2878 Loop time of 0.252811 on 1 procs for 76 steps with 540 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1770.51227603 -1806.43167466 -1806.43346797 Force two-norm initial, final = 47.1818 0.139383 Force max component initial, final = 16.5816 0.0293018 Final line search alpha, max atom move = 1 0.0293018 Iterations, force evaluations = 76 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24509 | 0.24509 | 0.24509 | 0.0 | 96.95 Neigh | 0.00213 | 0.00213 | 0.00213 | 0.0 | 0.84 Comm | 0.0034494 | 0.0034494 | 0.0034494 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002137 | | | 0.85 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4167 ave 4167 max 4167 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: 71456 ave 71456 max 71456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71456 Ave neighs/atom = 132.326 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) = 4.495 | 4.495 | 4.495 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -1806.4335 0 -1806.4335 2824.2878 9045.4907 79 0 -1806.4433 0 -1806.4433 1608.4595 9056.66 Loop time of 0.00797486 on 1 procs for 3 steps with 540 atoms 125.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1806.43346797 -1806.44313817 -1806.4433384 Force two-norm initial, final = 12.0583 0.157114 Force max component initial, final = 11.8467 0.0380521 Final line search alpha, max atom move = 0.000434627 1.65384e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0075381 | 0.0075381 | 0.0075381 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003161 | | | 3.96 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4197 ave 4197 max 4197 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: 71496 ave 71496 max 71496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71496 Ave neighs/atom = 132.4 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.633 | 4.633 | 4.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1806.4433 0 -1806.4433 1608.4595 Loop time of 0 on 1 procs for 0 steps with 540 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 | | 0 | | | 0.00 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4197 ave 4197 max 4197 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: 71496 ave 71496 max 71496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71496 Ave neighs/atom = 132.4 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) = 4.633 | 4.633 | 4.633 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 -1806.4433 -1806.4433 23.611664 94.505123 4.0586923 1608.4595 1608.4595 -3.2778 4831.0326 -2.3762586 2.6309449 393.92309 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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 | | 9.537e-07 | | |100.00 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4197 ave 4197 max 4197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71496 ave 71496 max 71496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71496 Ave neighs/atom = 132.4 Neighbor list builds = 0 Dangerous builds = 0 540 -1806.44333839212 eV 2.63094494547592 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00