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 = 3.45246 3.45246 3.45246 Created orthogonal box = (0 -66.053 0) to (38.1337 66.053 5.97984) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62629 5.05297 5.97984 Created 1465 atoms create_atoms CPU = 0.000899076 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62629 5.05297 5.97984 Created 1465 atoms create_atoms CPU = 0.000829935 secs 1465 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 = 10 34 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 24 atoms, new total = 2906 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 = 10 34 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) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13010.326 0 -13010.326 -1322.9018 50 0 -13049.23 0 -13049.23 -9442.2574 Loop time of 1.0966 on 1 procs for 50 steps with 2906 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 = -13010.3255574 -13049.2183153 -13049.230157 Force two-norm initial, final = 57.2595 0.387193 Force max component initial, final = 8.7717 0.109249 Final line search alpha, max atom move = 1 0.109249 Iterations, force evaluations = 50 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0645 | 1.0645 | 1.0645 | 0.0 | 97.07 Neigh | 0.016389 | 0.016389 | 0.016389 | 0.0 | 1.49 Comm | 0.0096874 | 0.0096874 | 0.0096874 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006033 | | | 0.55 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13669 ave 13669 max 13669 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: 578470 ave 578470 max 578470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578470 Ave neighs/atom = 199.061 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -13049.23 0 -13049.23 -9442.2574 30124.603 52 0 -13049.391 0 -13049.391 -1419.0894 30065.513 Loop time of 0.051301 on 1 procs for 2 steps with 2906 atoms 117.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13049.230157 -13049.390069 -13049.3905906 Force two-norm initial, final = 233.719 4.85523 Force max component initial, final = 173.396 4.35601 Final line search alpha, max atom move = 0.000136459 0.000594419 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050003 | 0.050003 | 0.050003 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009656 | | | 1.88 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13605 ave 13605 max 13605 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: 578446 ave 578446 max 578446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578446 Ave neighs/atom = 199.052 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 = 10 34 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13049.391 0 -13049.391 -1419.0894 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13674 ave 13674 max 13674 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: 578478 ave 578478 max 578478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578478 Ave neighs/atom = 199.063 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) = 10.42 | 10.42 | 10.42 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 -13049.391 -13049.391 38.091223 132.10596 5.9747713 -1419.0894 -1419.0894 111.91904 -4601.1198 231.93266 2.1848899 967.03647 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13674 ave 13674 max 13674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289239 ave 289239 max 289239 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578478 ave 578478 max 578478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578478 Ave neighs/atom = 199.063 Neighbor list builds = 0 Dangerous builds = 0 2906 -13049.3905906018 eV 2.18488993451891 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01