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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -59.183 0) to (41.8462 59.183 5.11232) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2457 5.74129 5.11232 Created 1080 atoms create_atoms CPU = 0.000832081 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2457 5.74129 5.11232 Created 1080 atoms create_atoms CPU = 0.000720024 secs 1080 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 11 31 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2128 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.046 | 6.046 | 6.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7468.9683 0 -7468.9683 4551.8294 34 0 -7520.4273 0 -7520.4273 -2983.2774 Loop time of 0.418735 on 1 procs for 34 steps with 2128 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7468.96833564 -7520.42057365 -7520.42725824 Force two-norm initial, final = 52.2145 0.238001 Force max component initial, final = 12.2008 0.0159288 Final line search alpha, max atom move = 1 0.0159288 Iterations, force evaluations = 34 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40441 | 0.40441 | 0.40441 | 0.0 | 96.58 Neigh | 0.0070639 | 0.0070639 | 0.0070639 | 0.0 | 1.69 Comm | 0.0042291 | 0.0042291 | 0.0042291 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003027 | | | 0.72 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11000 ave 11000 max 11000 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: 364608 ave 364608 max 364608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364608 Ave neighs/atom = 171.338 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.046 | 6.046 | 6.046 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -7520.4273 0 -7520.4273 -2983.2774 25322.2 38 0 -7520.5854 0 -7520.5854 -1083.5156 25287.312 Loop time of 0.0503411 on 1 procs for 4 steps with 2128 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7520.42725824 -7520.58508783 -7520.58538526 Force two-norm initial, final = 89.9479 1.85793 Force max component initial, final = 87.4891 1.7434 Final line search alpha, max atom move = 0.000221778 0.000386647 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048602 | 0.048602 | 0.048602 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00135 | | | 2.68 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10976 ave 10976 max 10976 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: 363424 ave 363424 max 363424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363424 Ave neighs/atom = 170.782 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.184 | 6.184 | 6.184 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7520.5854 0 -7520.5854 -1083.5156 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10976 ave 10976 max 10976 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: 363216 ave 363216 max 363216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363216 Ave neighs/atom = 170.684 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) = 6.184 | 6.184 | 6.184 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 -7520.5854 -7520.5854 41.916256 118.36609 5.0967449 -1083.5156 -1083.5156 -37.213221 -3103.2103 -110.12314 2.4223938 926.07773 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10976 ave 10976 max 10976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181608 ave 181608 max 181608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363216 ave 363216 max 363216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363216 Ave neighs/atom = 170.684 Neighbor list builds = 0 Dangerous builds = 0 2128 -7520.58538525551 eV 2.42239378878243 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00