LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -71.6594 0) to (71.6553 71.6594 4.0502) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72327 5.72327 4.0502 Created 1254 atoms create_atoms CPU = 0.000528812 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72327 5.72327 4.0502 Created 1254 atoms create_atoms CPU = 0.000370026 secs 1254 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 18 35 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 18 35 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 10.02 | 10.02 | 10.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8833.2441 0 -8833.2441 -1771.2759 154 0 -8858.2525 0 -8858.2525 -5604.4177 Loop time of 2.51227 on 1 procs for 154 steps with 2476 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8833.24413887 -8858.25253614 -8858.25253614 Force two-norm initial, final = 12.8369 0.0061306 Force max component initial, final = 1.98846 0.000672392 Final line search alpha, max atom move = 0.000244141 1.64158e-07 Iterations, force evaluations = 154 309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4326 | 2.4326 | 2.4326 | 0.0 | 96.83 Neigh | 0.036741 | 0.036741 | 0.036741 | 0.0 | 1.46 Comm | 0.026452 | 0.026452 | 0.026452 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01643 | | | 0.65 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14564 ave 14564 max 14564 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: 346624 ave 346624 max 346624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346624 Ave neighs/atom = 139.994 Neighbor list builds = 4 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 : 154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.02 | 10.02 | 10.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154 0 -8858.2525 0 -8858.2525 -5604.4177 41593.759 167 0 -8858.6512 0 -8858.6512 -1221.5037 41353.674 Loop time of 0.496833 on 1 procs for 13 steps with 2476 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8858.25253614 -8858.65123115 -8858.65123115 Force two-norm initial, final = 181.386 0.225202 Force max component initial, final = 136.847 0.206708 Final line search alpha, max atom move = 1.67461e-07 3.46156e-08 Iterations, force evaluations = 13 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47764 | 0.47764 | 0.47764 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042417 | 0.0042417 | 0.0042417 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01495 | | | 3.01 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14574 ave 14574 max 14574 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: 346744 ave 346744 max 346744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346744 Ave neighs/atom = 140.042 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 18 35 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 9.538 | 9.538 | 9.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8858.6512 0 -8858.6512 -1221.5037 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14574 ave 14574 max 14574 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: 346808 ave 346808 max 346808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346808 Ave neighs/atom = 140.068 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.538 | 9.538 | 9.538 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 -8858.6512 -8858.6512 71.513021 143.31879 4.0348355 -1221.5037 -1221.5037 7.9926276 -3670.3814 -2.1221845 2.5997654 188.78508 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: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173404 ave 173404 max 173404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346808 ave 346808 max 346808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346808 Ave neighs/atom = 140.068 Neighbor list builds = 0 Dangerous builds = 0 2476 -8858.65123115055 eV 2.59976536028925 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03