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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -59.1793 0) to (41.8435 59.1793 5.112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2453 5.74092 5.112 Created 1079 atoms create_atoms CPU = 0.000800133 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2453 5.74092 5.112 Created 1079 atoms create_atoms CPU = 0.000681877 secs 1079 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 28 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2136 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.488 | 6.488 | 6.488 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7424.8864 0 -7424.8864 14843.837 46 0 -7514.0252 0 -7514.0252 -1824.9949 Loop time of 0.783494 on 1 procs for 46 steps with 2136 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7424.88640672 -7514.01889228 -7514.02516978 Force two-norm initial, final = 87.7967 0.247792 Force max component initial, final = 12.7679 0.0282387 Final line search alpha, max atom move = 1 0.0282387 Iterations, force evaluations = 46 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75996 | 0.75996 | 0.75996 | 0.0 | 97.00 Neigh | 0.012876 | 0.012876 | 0.012876 | 0.0 | 1.64 Comm | 0.0066249 | 0.0066249 | 0.0066249 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004035 | | | 0.52 Nlocal: 2136 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13452 ave 13452 max 13452 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: 477750 ave 477750 max 477750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477750 Ave neighs/atom = 223.666 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.488 | 6.488 | 6.488 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -7514.0252 0 -7514.0252 -1824.9949 25317.35 49 0 -7514.1087 0 -7514.1087 -867.41537 25299.621 Loop time of 0.0539529 on 1 procs for 3 steps with 2136 atoms 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7514.02516978 -7514.10854791 -7514.10870874 Force two-norm initial, final = 63.3558 2.37328 Force max component initial, final = 58.2811 2.01512 Final line search alpha, max atom move = 0.000143745 0.000289663 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052402 | 0.052402 | 0.052402 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001183 | | | 2.19 Nlocal: 2136 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13470 ave 13470 max 13470 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: 479348 ave 479348 max 479348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479348 Ave neighs/atom = 224.414 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.626 | 6.626 | 6.626 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7514.1087 0 -7514.1087 -867.41537 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2136 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: 2136 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13470 ave 13470 max 13470 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: 479216 ave 479216 max 479216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479216 Ave neighs/atom = 224.352 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) = 6.626 | 6.626 | 6.626 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 -7514.1087 -7514.1087 41.904984 118.35853 5.100923 -867.41537 -867.41537 -77.740602 -2397.1685 -127.33696 2.3618779 1207.2171 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2136 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: 2136 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13470 ave 13470 max 13470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239608 ave 239608 max 239608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 479216 ave 479216 max 479216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479216 Ave neighs/atom = 224.352 Neighbor list builds = 0 Dangerous builds = 0 2136 -7514.10870873914 eV 2.36187791462749 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01