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 = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -45.1979 0) to (19.5695 45.1979 6.91888) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.52318 5.64924 6.91888 Created 396 atoms create_atoms CPU = 0.000236034 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.52318 5.64924 6.91888 Created 396 atoms create_atoms CPU = 0.000121832 secs 396 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 6 24 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 768 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2468.0779 0 -2468.0779 12601.105 95 0 -2517.0591 0 -2517.0591 -216.86294 Loop time of 0.939226 on 1 procs for 95 steps with 768 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2468.07787798 -2517.05669889 -2517.05908438 Force two-norm initial, final = 38.4361 0.103205 Force max component initial, final = 6.34565 0.0121387 Final line search alpha, max atom move = 1 0.0121387 Iterations, force evaluations = 95 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92089 | 0.92089 | 0.92089 | 0.0 | 98.05 Neigh | 0.0095119 | 0.0095119 | 0.0095119 | 0.0 | 1.01 Comm | 0.0054693 | 0.0054693 | 0.0054693 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003356 | | | 0.36 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 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: 100512 ave 100512 max 100512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100512 Ave neighs/atom = 130.875 Neighbor list builds = 4 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -2517.0591 0 -2517.0591 -216.86294 12239.535 98 0 -2517.0813 0 -2517.0813 -199.43884 12239.211 Loop time of 0.0309219 on 1 procs for 3 steps with 768 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2517.05908438 -2517.08116851 -2517.08126441 Force two-norm initial, final = 15.2069 0.156661 Force max component initial, final = 11.35 0.0926184 Final line search alpha, max atom move = 0.00112543 0.000104236 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03033 | 0.03033 | 0.03033 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004447 | | | 1.44 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460 ave 4460 max 4460 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: 100050 ave 100050 max 100050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100050 Ave neighs/atom = 130.273 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.106 | 5.106 | 5.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2517.0813 0 -2517.0813 -199.43884 Loop time of 9.53674e-07 on 1 procs for 0 steps with 768 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: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 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: 100064 ave 100064 max 100064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100064 Ave neighs/atom = 130.292 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) = 5.106 | 5.106 | 5.106 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 -2517.0813 -2517.0813 19.529259 90.395846 6.9329676 -199.43884 -199.43884 6.8876697 -617.3531 12.14892 2.6241151 559.7113 Loop time of 2.14577e-06 on 1 procs for 0 steps with 768 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: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50032 ave 50032 max 50032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100064 ave 100064 max 100064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100064 Ave neighs/atom = 130.292 Neighbor list builds = 0 Dangerous builds = 0 768 -2517.08126440579 eV 2.62411510982493 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01