LAMMPS (19 Mar 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 = 3.61358 3.61358 3.61358 Created orthogonal box = (0 -58.7173 0) to (20.7584 58.7173 5.11037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66139 6.22721 5.11037 Created 530 atoms create_atoms CPU = 0.000962973 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66139 6.22721 5.11037 Created 530 atoms create_atoms CPU = 0.000818014 secs 530 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 6 32 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1052 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 6 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 5.04 | 5.04 | 5.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3693.0453 0 -3693.0453 8632.0997 44 0 -3717.979 0 -3717.979 -2799.1289 Loop time of 0.197518 on 1 procs for 44 steps with 1052 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3693.04533297 -3717.97544336 -3717.97900661 Force two-norm initial, final = 44.2358 0.192044 Force max component initial, final = 15.5256 0.0406064 Final line search alpha, max atom move = 1 0.0406064 Iterations, force evaluations = 44 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18981 | 0.18981 | 0.18981 | 0.0 | 96.10 Neigh | 0.0032079 | 0.0032079 | 0.0032079 | 0.0 | 1.62 Comm | 0.0025606 | 0.0025606 | 0.0025606 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001943 | | | 0.98 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6547 ave 6547 max 6547 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: 147760 ave 147760 max 147760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147760 Ave neighs/atom = 140.456 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.04 | 5.04 | 5.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -3717.979 0 -3717.979 -2799.1289 12457.873 47 0 -3718.0182 0 -3718.0182 214.21343 12430.73 Loop time of 0.0159991 on 1 procs for 3 steps with 1052 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3717.97900661 -3718.01603782 -3718.01824496 Force two-norm initial, final = 40.2894 0.20304 Force max component initial, final = 35.8457 0.042858 Final line search alpha, max atom move = 0.000142073 6.08899e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015264 | 0.015264 | 0.015264 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005419 | | | 3.39 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6570 ave 6570 max 6570 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: 147880 ave 147880 max 147880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147880 Ave neighs/atom = 140.57 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 6 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 5.178 | 5.178 | 5.178 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3718.0182 0 -3718.0182 214.21343 Loop time of 0 on 1 procs for 0 steps with 1052 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 | | 0 | | | 0.00 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6578 ave 6578 max 6578 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: 147912 ave 147912 max 147912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147912 Ave neighs/atom = 140.601 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) = 5.178 | 5.178 | 5.178 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 -3718.0182 -3718.0182 20.712958 117.4347 5.1104375 214.21343 214.21343 0.0090068269 645.52694 -2.8956394 2.3496315 398.94961 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 atoms 314.6% 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6578 ave 6578 max 6578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73956 ave 73956 max 73956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147912 ave 147912 max 147912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147912 Ave neighs/atom = 140.601 Neighbor list builds = 0 Dangerous builds = 0 1052 -3718.02350496414 eV 2.34963150726515 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00