LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52043 3.52043 3.52043 Created orthogonal box = (0 -69.7044 0) to (42.6829 69.7044 8.62325) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93612 4.97863 5.74883 Created 2357 atoms create_atoms CPU = 0.0013411 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93612 4.97863 5.74883 Created 2357 atoms create_atoms CPU = 0.00122094 secs 2357 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 15 48 3 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 4674 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 15 48 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 6.276 | 6.276 | 6.276 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -26877.21 0 -26877.21 -532.24091 60 0 -26958.115 0 -26958.115 -5666.4629 Loop time of 123.004 on 1 procs for 60 steps with 4674 atoms 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -26877.2099473 -26958.0914995 -26958.1153476 Force two-norm initial, final = 57.9207 0.577458 Force max component initial, final = 8.78505 0.107864 Final line search alpha, max atom move = 0.798249 0.0861023 Iterations, force evaluations = 60 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.91 | 122.91 | 122.91 | 0.0 | 99.92 Neigh | 0.052056 | 0.052056 | 0.052056 | 0.0 | 0.04 Comm | 0.02544 | 0.02544 | 0.02544 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0153 | | | 0.01 Nlocal: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10892 ave 10892 max 10892 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: 363312 ave 363312 max 363312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363312 Ave neighs/atom = 77.7304 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.276 | 6.276 | 6.276 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -26958.115 0 -26958.115 -5666.4629 51311.517 62 0 -26958.233 0 -26958.233 -2083.1099 51218.041 Loop time of 5.10468 on 1 procs for 2 steps with 4674 atoms 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -26958.1153476 -26958.2324461 -26958.2325514 Force two-norm initial, final = 184.479 4.62359 Force max component initial, final = 137.97 4.55369 Final line search alpha, max atom move = 0.0127697 0.0581491 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1024 | 5.1024 | 5.1024 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001836 | | | 0.04 Nlocal: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10874 ave 10874 max 10874 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: 363204 ave 363204 max 363204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363204 Ave neighs/atom = 77.7073 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 15 48 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 6.413 | 6.413 | 6.413 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -26958.233 0 -26958.233 -2083.1099 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4674 atoms 251.7% 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: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10892 ave 10892 max 10892 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: 363240 ave 363240 max 363240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363240 Ave neighs/atom = 77.715 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) = 6.413 | 6.413 | 6.413 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 -26958.233 -26958.233 42.647528 139.40879 8.6146759 -2083.1099 -2083.1099 17.069733 -6408.7041 142.30457 2.2244537 1612.1724 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4674 atoms 157.3% 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: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10892 ave 10892 max 10892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181620 ave 181620 max 181620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363240 ave 363240 max 363240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363240 Ave neighs/atom = 77.715 Neighbor list builds = 0 Dangerous builds = 0 4674 -11371.3706040793 eV 2.2244537277865 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:12