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 -64.8601 0) to (37.4451 64.8601 5.87185) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52468 4.96172 5.87185 Created 734 atoms create_atoms CPU = 0.000550032 secs 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52468 4.96172 5.87185 Created 734 atoms create_atoms CPU = 0.000432968 secs 734 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 = 4 13 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 4 atoms, new total = 1464 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 = 4 13 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) = 19.41 | 19.41 | 19.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -28549.964 0 -28549.964 5604477.6 509 0 -53488.264 0 -53488.264 -280806.41 Loop time of 13.9404 on 1 procs for 509 steps with 1464 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 = -28549.9643159 -53488.2169189 -53488.2644652 Force two-norm initial, final = 75313.3 3.59473 Force max component initial, final = 21414.8 0.870911 Final line search alpha, max atom move = 0.0769248 0.0669947 Iterations, force evaluations = 509 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.872 | 12.872 | 12.872 | 0.0 | 92.33 Neigh | 0.84371 | 0.84371 | 0.84371 | 0.0 | 6.05 Comm | 0.18094 | 0.18094 | 0.18094 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04427 | | | 0.32 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30736 ave 30736 max 30736 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: 2.72432e+06 ave 2.72432e+06 max 2.72432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724324 Ave neighs/atom = 1860.88 Neighbor list builds = 18 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 : 509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.41 | 19.41 | 19.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 509 0 -53488.264 0 -53488.264 -280806.41 28521.851 525 0 -53604.34 0 -53604.34 -223343.69 28415.231 Loop time of 0.257462 on 1 procs for 16 steps with 1464 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -53488.2644652 -53604.3156597 -53604.3395946 Force two-norm initial, final = 12836.2 226.029 Force max component initial, final = 9973.87 168.205 Final line search alpha, max atom move = 0.000145711 0.0245094 Iterations, force evaluations = 16 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24628 | 0.24628 | 0.24628 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003056 | 0.003056 | 0.003056 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00813 | | | 3.16 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30736 ave 30736 max 30736 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: 2.7251e+06 ave 2.7251e+06 max 2.7251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2725102 Ave neighs/atom = 1861.41 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 13 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) = 18.91 | 18.91 | 18.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53604.34 0 -53604.34 -223343.69 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1464 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30237 ave 30237 max 30237 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: 2.73233e+06 ave 2.73233e+06 max 2.73233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2732334 Ave neighs/atom = 1866.35 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) = 18.91 | 18.91 | 18.91 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 -53604.34 -53604.34 36.904802 129.72028 5.9355426 -223343.69 -223343.69 -8027.6819 -652416.36 -9587.0281 2.8354949 10491.177 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1464 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30237 ave 30237 max 30237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36617e+06 ave 1.36617e+06 max 1.36617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.73233e+06 ave 2.73233e+06 max 2.73233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2732334 Ave neighs/atom = 1866.35 Neighbor list builds = 0 Dangerous builds = 0 1464 -53604.3395946064 eV 2.83549492943601 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14