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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -57.9337 0) to (28.9652 57.9337 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.36461 4.36461 3.39012 Created 293 atoms create_atoms CPU = 0.00022912 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.36461 4.36461 3.39012 Created 293 atoms create_atoms CPU = 9.799e-05 secs 293 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 12 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 578 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.55 | 12.55 | 12.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16320.382 0 -16320.382 2414511.7 137 0 -20591.521 0 -20591.521 -169082.38 Loop time of 1.47305 on 1 procs for 137 steps with 578 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16320.3821947 -20591.5006841 -20591.5210149 Force two-norm initial, final = 22125.6 2.48919 Force max component initial, final = 9472.55 0.65645 Final line search alpha, max atom move = 0.128546 0.0843839 Iterations, force evaluations = 137 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3761 | 1.3761 | 1.3761 | 0.0 | 93.42 Neigh | 0.057191 | 0.057191 | 0.057191 | 0.0 | 3.88 Comm | 0.033372 | 0.033372 | 0.033372 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006416 | | | 0.44 Nlocal: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23979 ave 23979 max 23979 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: 1.0652e+06 ave 1.0652e+06 max 1.0652e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1065198 Ave neighs/atom = 1842.9 Neighbor list builds = 3 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 : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.55 | 12.55 | 12.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137 0 -20591.521 0 -20591.521 -169082.38 11377.64 344 0 -20962.013 0 -20962.013 487109.62 10955.038 Loop time of 1.51404 on 1 procs for 207 steps with 578 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20591.5210149 -20962.0037503 -20962.0128358 Force two-norm initial, final = 4987.08 43.6981 Force max component initial, final = 4895.23 24.8663 Final line search alpha, max atom move = 1.72961e-05 0.000430091 Iterations, force evaluations = 207 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3823 | 1.3823 | 1.3823 | 0.0 | 91.30 Neigh | 0.021634 | 0.021634 | 0.021634 | 0.0 | 1.43 Comm | 0.031219 | 0.031219 | 0.031219 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07889 | | | 5.21 Nlocal: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25308 ave 25308 max 25308 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: 1.09767e+06 ave 1.09767e+06 max 1.09767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1097670 Ave neighs/atom = 1899.08 Neighbor list builds = 1 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.45 | 12.45 | 12.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20962.013 0 -20962.013 487109.62 Loop time of 9.53674e-07 on 1 procs for 0 steps with 578 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: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25056 ave 25056 max 25056 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: 1.10461e+06 ave 1.10461e+06 max 1.10461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1104612 Ave neighs/atom = 1911.09 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) = 12.45 | 12.45 | 12.45 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 -20962.013 -20962.013 30.459196 115.86746 3.1040877 487109.62 487109.62 3824.29 1456691.1 813.43301 2.7870749 2361.9898 Loop time of 1.90735e-06 on 1 procs for 0 steps with 578 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: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 552306 ave 552306 max 552306 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.10461e+06 ave 1.10461e+06 max 1.10461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1104612 Ave neighs/atom = 1911.09 Neighbor list builds = 0 Dangerous builds = 0 578 -20962.0128358068 eV 2.7870748571456 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03