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 -45.8246 0) to (19.8409 45.8246 7.01481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72757 7.01481 Created 396 atoms create_atoms CPU = 0.000298023 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.61362 5.72757 7.01481 Created 396 atoms create_atoms CPU = 0.000192165 secs 396 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 5 22 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 764 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 5 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2519.6607 0 -2519.6607 4944.2736 205 0 -2559.1256 0 -2559.1256 755.8849 Loop time of 1.05766 on 1 procs for 205 steps with 764 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2519.66067462 -2559.12315713 -2559.1256474 Force two-norm initial, final = 21.3646 0.119465 Force max component initial, final = 3.74713 0.0200691 Final line search alpha, max atom move = 1 0.0200691 Iterations, force evaluations = 205 379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0218 | 1.0218 | 1.0218 | 0.0 | 96.61 Neigh | 0.016125 | 0.016125 | 0.016125 | 0.0 | 1.52 Comm | 0.012015 | 0.012015 | 0.012015 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00774 | | | 0.73 Nlocal: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 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: 107702 ave 107702 max 107702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107702 Ave neighs/atom = 140.971 Neighbor list builds = 5 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 : 205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 205 0 -2559.1256 0 -2559.1256 755.8849 12755.713 207 0 -2559.1305 0 -2559.1305 1630.2222 12741.372 Loop time of 0.0168099 on 1 procs for 2 steps with 764 atoms 119.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2559.1256474 -2559.13035704 -2559.1305324 Force two-norm initial, final = 11.3349 0.12004 Force max component initial, final = 9.40158 0.0213166 Final line search alpha, max atom move = 0.000988198 2.1065e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016219 | 0.016219 | 0.016219 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004487 | | | 2.67 Nlocal: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 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: 107804 ave 107804 max 107804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107804 Ave neighs/atom = 141.105 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 5 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.118 | 5.118 | 5.118 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2559.1305 0 -2559.1305 1630.2222 Loop time of 9.53674e-07 on 1 procs for 0 steps with 764 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: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 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: 107860 ave 107860 max 107860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107860 Ave neighs/atom = 141.178 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) = 5.118 | 5.118 | 5.118 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 -2559.1305 -2559.1305 19.835644 91.649142 7.0087647 1630.2222 1630.2222 -0.91877039 4890.5935 0.99190106 2.6631153 563.72429 Loop time of 1.90735e-06 on 1 procs for 0 steps with 764 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: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53930 ave 53930 max 53930 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107860 ave 107860 max 107860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107860 Ave neighs/atom = 141.178 Neighbor list builds = 0 Dangerous builds = 0 764 -2559.13053240079 eV 2.66311533250139 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01