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 = 3.52247 3.52247 3.52247 Created orthogonal box = (0 -41.0822 0) to (14.5235 41.0822 4.98152) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98027 6.04098 4.98152 Created 274 atoms create_atoms CPU = 0.00036788 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98027 6.04098 4.98152 Created 274 atoms create_atoms CPU = 0.000233889 secs 274 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 23 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2358.4932 0 -2358.4932 31387.042 67 0 -2394.8048 0 -2394.8048 462.49105 Loop time of 0.22936 on 1 procs for 67 steps with 540 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 = -2358.49323835 -2394.80272945 -2394.80482699 Force two-norm initial, final = 79.506 0.229847 Force max component initial, final = 31.6322 0.0646676 Final line search alpha, max atom move = 1 0.0646676 Iterations, force evaluations = 67 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22141 | 0.22141 | 0.22141 | 0.0 | 96.53 Neigh | 0.0022938 | 0.0022938 | 0.0022938 | 0.0 | 1.00 Comm | 0.0033686 | 0.0033686 | 0.0033686 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00229 | | | 1.00 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 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: 75136 ave 75136 max 75136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75136 Ave neighs/atom = 139.141 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -2394.8048 0 -2394.8048 462.49105 5944.5245 68 0 -2394.8051 0 -2394.8051 169.33123 5945.4937 Loop time of 0.0053432 on 1 procs for 1 steps with 540 atoms 187.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2394.80482699 -2394.80482699 -2394.80507922 Force two-norm initial, final = 2.0991 0.891277 Force max component initial, final = 1.99714 0.802455 Final line search alpha, max atom move = 0.000500716 0.000401802 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0050173 | 0.0050173 | 0.0050173 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002568 | | | 4.81 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4198 ave 4198 max 4198 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: 75136 ave 75136 max 75136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75136 Ave neighs/atom = 139.141 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.658 | 4.658 | 4.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2394.8051 0 -2394.8051 169.33123 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4198 ave 4198 max 4198 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: 75136 ave 75136 max 75136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75136 Ave neighs/atom = 139.141 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) = 4.658 | 4.658 | 4.658 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 -2394.8051 -2394.8051 14.522479 82.164398 4.9826858 169.33123 169.33123 -216.22812 808.56312 -84.341321 2.3874217 268.46854 Loop time of 1.19209e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4198 ave 4198 max 4198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37568 ave 37568 max 37568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75136 ave 75136 max 75136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75136 Ave neighs/atom = 139.141 Neighbor list builds = 0 Dangerous builds = 0 540 -2394.80507922323 eV 2.38742174710912 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00