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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -37.6319 0) to (21.7248 37.6319 6.10413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71704 5.28118 6.10413 Created 458 atoms create_atoms CPU = 0.000219107 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71704 5.28118 6.10413 Created 458 atoms create_atoms CPU = 0.000133991 secs 458 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 7 24 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 7 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3966.8696 0 -3966.8696 7894.828 57 0 -3991.7681 0 -3991.7681 -3065.5173 Loop time of 0.171506 on 1 procs for 57 steps with 900 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3966.86961302 -3991.7645116 -3991.76809912 Force two-norm initial, final = 48.0882 0.249323 Force max component initial, final = 14.7506 0.054638 Final line search alpha, max atom move = 1 0.054638 Iterations, force evaluations = 57 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16377 | 0.16377 | 0.16377 | 0.0 | 95.49 Neigh | 0.0030031 | 0.0030031 | 0.0030031 | 0.0 | 1.75 Comm | 0.0025375 | 0.0025375 | 0.0025375 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002196 | | | 1.28 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4068 ave 4068 max 4068 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: 77040 ave 77040 max 77040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77040 Ave neighs/atom = 85.6 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -3991.7681 0 -3991.7681 -3065.5173 9980.7855 59 0 -3991.778 0 -3991.778 -1909.2399 9974.9482 Loop time of 0.00637984 on 1 procs for 2 steps with 900 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3991.76809912 -3991.77733887 -3991.77802489 Force two-norm initial, final = 19.3121 0.267885 Force max component initial, final = 19.0975 0.058693 Final line search alpha, max atom move = 0.000170666 1.00169e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.005995 | 0.005995 | 0.005995 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000293 | | | 4.59 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 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: 77136 ave 77136 max 77136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77136 Ave neighs/atom = 85.7067 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 7 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.726 | 4.726 | 4.726 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3991.778 0 -3991.778 -1909.2399 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4077 ave 4077 max 4077 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: 77140 ave 77140 max 77140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77140 Ave neighs/atom = 85.7111 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) = 4.726 | 4.726 | 4.726 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 -3991.778 -3991.778 21.703541 75.263804 6.1065215 -1909.2399 -1909.2399 -2.8496325 -5716.1597 -8.7103742 2.2952143 534.76995 Loop time of 2.14577e-06 on 1 procs for 0 steps with 900 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 | | 2.146e-06 | | |100.00 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4077 ave 4077 max 4077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38570 ave 38570 max 38570 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77140 ave 77140 max 77140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77140 Ave neighs/atom = 85.7111 Neighbor list builds = 0 Dangerous builds = 0 900 -3991.77802489034 eV 2.29521428171006 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00