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 = 3.58984 3.58984 3.58984 Created orthogonal box = (0 -53.1283 0) to (43.3762 53.1283 8.79327) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.34775 5.09415 5.86218 Created 1758 atoms create_atoms CPU = 0.000723839 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.34775 5.09415 5.86218 Created 1758 atoms create_atoms CPU = 0.000602007 secs 1758 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 3472 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 7.42 | 7.42 | 7.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12120.056 0 -12120.056 4021.3325 43 0 -12164.152 0 -12164.152 -4028.8149 Loop time of 1.88569 on 1 procs for 43 steps with 3472 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12120.0559695 -12164.1405862 -12164.1524444 Force two-norm initial, final = 50.6459 0.337033 Force max component initial, final = 7.73112 0.0551351 Final line search alpha, max atom move = 1 0.0551351 Iterations, force evaluations = 43 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8477 | 1.8477 | 1.8477 | 0.0 | 97.99 Neigh | 0.027718 | 0.027718 | 0.027718 | 0.0 | 1.47 Comm | 0.0050507 | 0.0050507 | 0.0050507 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005204 | | | 0.28 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11240 ave 11240 max 11240 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: 543340 ave 543340 max 543340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543340 Ave neighs/atom = 156.492 Neighbor list builds = 2 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.42 | 7.42 | 7.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -12164.152 0 -12164.152 -4028.8149 40528.213 45 0 -12164.275 0 -12164.275 -654.8742 40425.064 Loop time of 0.0850182 on 1 procs for 2 steps with 3472 atoms 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12164.1524444 -12164.2647437 -12164.2752369 Force two-norm initial, final = 136.007 9.15268 Force max component initial, final = 105 8.26232 Final line search alpha, max atom move = 2.87169e-05 0.000237269 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084027 | 0.084027 | 0.084027 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007761 | | | 0.91 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11240 ave 11240 max 11240 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: 545408 ave 545408 max 545408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545408 Ave neighs/atom = 157.088 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 7.176 | 7.176 | 7.176 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12164.275 0 -12164.275 -654.8742 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11250 ave 11250 max 11250 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: 562920 ave 562920 max 562920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562920 Ave neighs/atom = 162.131 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) = 7.176 | 7.176 | 7.176 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 -12164.275 -12164.275 43.311378 106.25664 8.7840065 -654.8742 -654.8742 -155.12843 -2136.612 327.1178 2.2999899 1644.5162 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11250 ave 11250 max 11250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 281460 ave 281460 max 281460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562920 ave 562920 max 562920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562920 Ave neighs/atom = 162.131 Neighbor list builds = 0 Dangerous builds = 0 3472 -12164.275236854 eV 2.29998991279773 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02