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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -64.6233 0) to (37.3082 64.6233 6.33648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73972 5.7992 6.33648 Created 1250 atoms create_atoms CPU = 0.000507832 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73972 5.7992 6.33648 Created 1250 atoms create_atoms CPU = 0.000418901 secs 1250 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 36 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2476 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.123 | 6.123 | 6.123 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9833.0038 0 -9833.0038 1382.059 693 0 -10006.457 0 -10006.457 -62365.176 Loop time of 10.2227 on 1 procs for 693 steps with 2476 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 = -9833.00383289 -10006.449225 -10006.4565565 Force two-norm initial, final = 44.3179 0.325514 Force max component initial, final = 10.5906 0.143776 Final line search alpha, max atom move = 1 0.143776 Iterations, force evaluations = 693 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.953 | 9.953 | 9.953 | 0.0 | 97.36 Neigh | 0.10749 | 0.10749 | 0.10749 | 0.0 | 1.05 Comm | 0.095072 | 0.095072 | 0.095072 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06712 | | | 0.66 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10191 ave 10191 max 10191 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: 333374 ave 333374 max 333374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333374 Ave neighs/atom = 134.642 Neighbor list builds = 13 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 : 693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.123 | 6.123 | 6.123 Mbytes Step Temp E_pair E_mol TotEng Press Volume 693 0 -10006.457 0 -10006.457 -62365.176 30554.19 729 0 -10036.083 0 -10036.083 -10287.509 29413.028 Loop time of 0.335634 on 1 procs for 36 steps with 2476 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10006.4565565 -10036.0755927 -10036.0830916 Force two-norm initial, final = 1743.45 6.08362 Force max component initial, final = 1571.06 1.52096 Final line search alpha, max atom move = 7.46884e-05 0.000113598 Iterations, force evaluations = 36 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31248 | 0.31248 | 0.31248 | 0.0 | 93.10 Neigh | 0.0107 | 0.0107 | 0.0107 | 0.0 | 3.19 Comm | 0.0026867 | 0.0026867 | 0.0026867 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009769 | | | 2.91 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10341 ave 10341 max 10341 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: 347364 ave 347364 max 347364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347364 Ave neighs/atom = 140.292 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.26 | 6.26 | 6.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10036.083 0 -10036.083 -10287.509 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10332 ave 10332 max 10332 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: 347096 ave 347096 max 347096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347096 Ave neighs/atom = 140.184 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) = 6.26 | 6.26 | 6.26 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 -10036.083 -10036.083 35.986125 129.24658 6.3239084 -10287.509 -10287.509 55.225857 -30835.069 -82.684622 2.1705359 5771.2196 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10332 ave 10332 max 10332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173548 ave 173548 max 173548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347096 ave 347096 max 347096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347096 Ave neighs/atom = 140.184 Neighbor list builds = 0 Dangerous builds = 0 2476 -10036.0830915668 eV 2.17053585369523 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10