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 = 3.16669 3.16669 3.16669 Created orthogonal box = (0 -54.8518 0) to (22.3919 54.8518 7.75677) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37405 4.75355 5.17118 Created 602 atoms create_atoms CPU = 0.00039506 secs 602 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37405 4.75355 5.17118 Created 602 atoms create_atoms CPU = 0.000261068 secs 602 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 7 33 3 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1196 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.639 | 4.639 | 4.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 93.877626 0 93.877626 8478.8391 144 0 40.733321 0 40.733321 1036.9291 Loop time of 54.3749 on 1 procs for 144 steps with 1196 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 = 93.8776256665 40.7333489325 40.7333214849 Force two-norm initial, final = 46.9028 0.0206515 Force max component initial, final = 10.485 0.00371473 Final line search alpha, max atom move = 1 0.00371473 Iterations, force evaluations = 144 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.354 | 54.354 | 54.354 | 0.0 | 99.96 Neigh | 0.0056548 | 0.0056548 | 0.0056548 | 0.0 | 0.01 Comm | 0.0079443 | 0.0079443 | 0.0079443 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007031 | | | 0.01 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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: 77316 ave 77316 max 77316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77316 Ave neighs/atom = 64.6455 Neighbor list builds = 2 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 : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.639 | 4.639 | 4.639 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144 0 40.733321 0 40.733321 1036.9291 19054.234 147 0 40.730865 0 40.730865 105.58484 19061.103 Loop time of 1.45569 on 1 procs for 3 steps with 1196 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 = 40.7333214849 40.7308646692 40.730864637 Force two-norm initial, final = 18.0851 0.027581 Force max component initial, final = 14.6946 0.00825485 Final line search alpha, max atom move = 0.0252988 0.000208838 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4548 | 1.4548 | 1.4548 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006814 | | | 0.05 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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: 77320 ave 77320 max 77320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77320 Ave neighs/atom = 64.6488 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.775 | 4.775 | 4.775 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 40.730865 0 40.730865 105.58484 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1196 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: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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: 77320 ave 77320 max 77320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77320 Ave neighs/atom = 64.6488 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) = 4.775 | 4.775 | 4.775 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 40.730865 40.730865 22.393931 109.70357 7.7588427 105.58484 105.58484 0.6343928 315.42607 0.69404522 2.4007782 616.42708 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1196 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: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38660 ave 38660 max 38660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77320 ave 77320 max 77320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77320 Ave neighs/atom = 64.6488 Neighbor list builds = 0 Dangerous builds = 0 1196 -8184.217968119 eV 2.40077817554163 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:56