LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -57.5227 0) to (57.5187 57.5227 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69492 5.69492 4.047 Created 810 atoms create_atoms CPU = 0.000274897 secs 810 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69492 5.69492 4.047 Created 810 atoms create_atoms CPU = 0.000153065 secs 810 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 33 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 24 atoms, new total = 1596 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 33 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.72 | 13.72 | 13.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5317.9141 0 -5317.9141 989.89909 261 0 -5347.3061 0 -5347.3061 -6262.5394 Loop time of 11.1279 on 1 procs for 261 steps with 1596 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5317.91409457 -5347.30612321 -5347.30612321 Force two-norm initial, final = 25.6276 1.77918e-06 Force max component initial, final = 5.65462 2.11682e-07 Final line search alpha, max atom move = 1 2.11682e-07 Iterations, force evaluations = 261 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.086 | 11.086 | 11.086 | 0.0 | 99.63 Neigh | 0.0035172 | 0.0035172 | 0.0035172 | 0.0 | 0.03 Comm | 0.021912 | 0.021912 | 0.021912 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01617 | | | 0.15 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8455 ave 8455 max 8455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67990 ave 67990 max 67990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135980 ave 135980 max 135980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135980 Ave neighs/atom = 85.2005 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 : 261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.72 | 13.72 | 13.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 261 0 -5347.3061 0 -5347.3061 -6262.5394 26780.051 1261 0 -5347.5991 0 -5347.5991 -1427.022 26611.149 Loop time of 42.1432 on 1 procs for 1000 steps with 1596 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5347.30612321 -5347.5991128 -5347.5991128 Force two-norm initial, final = 128.708 0.00506458 Force max component initial, final = 98.043 0.00220727 Final line search alpha, max atom move = 0.145205 0.000320506 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.79 | 41.79 | 41.79 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079909 | 0.079909 | 0.079909 | 0.0 | 0.19 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.273 | | | 0.65 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8443 ave 8443 max 8443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136244 ave 136244 max 136244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136244 Ave neighs/atom = 85.3659 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 33 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.6 | 12.6 | 12.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5347.5991 0 -5347.5991 -1427.022 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1596 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 | | 1.192e-06 | | |100.00 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8451 ave 8451 max 8451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68230 ave 68230 max 68230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136460 ave 136460 max 136460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136460 Ave neighs/atom = 85.5013 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.6 | 12.6 | 12.6 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 -5347.5991 -5347.5991 57.375278 115.04544 4.0315256 -1427.022 -1427.022 0.13256157 -4281.3225 0.12404041 2.456626 629.77761 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8451 ave 8451 max 8451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68230 ave 68230 max 68230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136460 ave 136460 max 136460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136460 Ave neighs/atom = 85.5013 Neighbor list builds = 0 Dangerous builds = 0 1596 -5347.59911279914 eV 2.45662601210156 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:53