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 = 3.15014 3.15014 3.15014 Created orthogonal box = (0 -53.8327 0) to (26.9148 53.8327 3.15014) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05565 4.05565 3.15014 Created 293 atoms create_atoms CPU = 0.000159025 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05565 4.05565 3.15014 Created 293 atoms create_atoms CPU = 6.00815e-05 secs 293 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 7 27 1 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 578 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3894.2223 0 -3894.2223 11.132284 23 0 -3915.958 0 -3915.958 -6529.159 Loop time of 0.0583451 on 1 procs for 23 steps with 578 atoms 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3894.22228011 -3915.95454509 -3915.95801655 Force two-norm initial, final = 50.6651 0.200147 Force max component initial, final = 24.5433 0.0440448 Final line search alpha, max atom move = 0.942956 0.0415323 Iterations, force evaluations = 23 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056569 | 0.056569 | 0.056569 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005856 | | | 1.00 Nlocal: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6342 ave 6342 max 6342 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: 78048 ave 78048 max 78048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78048 Ave neighs/atom = 135.031 Neighbor list builds = 0 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -3915.958 0 -3915.958 -6529.159 9128.4516 26 0 -3916.0384 0 -3916.0384 890.98242 9102.2988 Loop time of 0.0140998 on 1 procs for 3 steps with 578 atoms 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3915.95801655 -3916.03730126 -3916.03841375 Force two-norm initial, final = 72.5694 0.224948 Force max component initial, final = 62.0897 0.0462133 Final line search alpha, max atom move = 0.000193666 8.94997e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013264 | 0.013264 | 0.013264 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006106 | | | 4.33 Nlocal: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6327 ave 6327 max 6327 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: 78562 ave 78562 max 78562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78562 Ave neighs/atom = 135.92 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.67 | 4.67 | 4.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3916.0384 0 -3916.0384 890.98242 Loop time of 2.14577e-06 on 1 procs for 0 steps with 578 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: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6327 ave 6327 max 6327 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: 78610 ave 78610 max 78610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78610 Ave neighs/atom = 136.003 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) = 4.67 | 4.67 | 4.67 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 -3916.0384 -3916.0384 26.895604 107.66547 3.1433543 890.98242 890.98242 -1.939311 2674.5922 0.29437496 2.5184218 304.49164 Loop time of 1.90735e-06 on 1 procs for 0 steps with 578 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: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6327 ave 6327 max 6327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39305 ave 39305 max 39305 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78610 ave 78610 max 78610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78610 Ave neighs/atom = 136.003 Neighbor list builds = 0 Dangerous builds = 0 578 -3916.03841375245 eV 2.51842181245074 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00