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 = 4.05 4.05 4.05 Created orthogonal box = (0 -45.2844 0) to (22.1828 45.2844 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9154 5.43365 6.61362 Created 612 atoms create_atoms CPU = 0.000197887 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9154 5.43365 6.61362 Created 612 atoms create_atoms CPU = 0.000106096 secs 612 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 6 21 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 1188 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 6 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.453 | 5.453 | 5.453 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3964.1248 0 -3964.1248 -442.57286 96 0 -3979.0764 0 -3979.0764 -1957.9936 Loop time of 0.840633 on 1 procs for 96 steps with 1188 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3964.12476978 -3979.07254762 -3979.07642312 Force two-norm initial, final = 8.61145 0.139014 Force max component initial, final = 1.6045 0.00786603 Final line search alpha, max atom move = 1 0.00786603 Iterations, force evaluations = 96 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82308 | 0.82308 | 0.82308 | 0.0 | 97.91 Neigh | 0.0057721 | 0.0057721 | 0.0057721 | 0.0 | 0.69 Comm | 0.0065053 | 0.0065053 | 0.0065053 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005276 | | | 0.63 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5814 ave 5814 max 5814 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: 205584 ave 205584 max 205584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205584 Ave neighs/atom = 173.051 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.453 | 5.453 | 5.453 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -3979.0764 0 -3979.0764 -1957.9936 19930.82 99 0 -3979.1516 0 -3979.1516 1018.5245 19855.919 Loop time of 0.0170131 on 1 procs for 3 steps with 1188 atoms 117.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3979.07642312 -3979.15070197 -3979.15160784 Force two-norm initial, final = 56.8033 2.58717 Force max component initial, final = 44.5176 2.51473 Final line search alpha, max atom move = 0.00022486 0.000565463 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016416 | 0.016416 | 0.016416 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000459 | | | 2.70 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5787 ave 5787 max 5787 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: 205536 ave 205536 max 205536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205536 Ave neighs/atom = 173.01 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 6 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.591 | 5.591 | 5.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3979.1516 0 -3979.1516 1018.5245 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1188 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: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5807 ave 5807 max 5807 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: 205608 ave 205608 max 205608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205608 Ave neighs/atom = 173.071 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) = 5.591 | 5.591 | 5.591 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 -3979.1516 -3979.1516 22.129883 90.568853 9.9067683 1018.5245 1018.5245 47.158497 2805.7804 202.6346 2.5721161 1188.5965 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1188 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: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5807 ave 5807 max 5807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102804 ave 102804 max 102804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205608 ave 205608 max 205608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205608 Ave neighs/atom = 173.071 Neighbor list builds = 0 Dangerous builds = 0 1188 -3971.92926330385 eV 2.57211605847372 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00