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 = 3.68004 3.68004 3.68004 Created orthogonal box = (0 -47.1312 0) to (33.3242 47.1312 5.20437) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6895 6.32199 5.20437 Created 660 atoms create_atoms CPU = 0.000354052 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6895 6.32199 5.20437 Created 660 atoms create_atoms CPU = 0.000285864 secs 660 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 12 33 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1296 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.643 | 4.643 | 4.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5474.531 0 -5474.531 -2648.4834 60 0 -5503.81 0 -5503.81 -21190.76 Loop time of 0.126598 on 1 procs for 60 steps with 1296 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5474.53097639 -5503.80464079 -5503.81001666 Force two-norm initial, final = 19.8076 0.220695 Force max component initial, final = 4.43318 0.0220152 Final line search alpha, max atom move = 1 0.0220152 Iterations, force evaluations = 60 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11931 | 0.11931 | 0.11931 | 0.0 | 94.25 Neigh | 0.0023561 | 0.0023561 | 0.0023561 | 0.0 | 1.86 Comm | 0.0024016 | 0.0024016 | 0.0024016 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002527 | | | 2.00 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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: 71048 ave 71048 max 71048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71048 Ave neighs/atom = 54.821 Neighbor list builds = 1 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.643 | 4.643 | 4.643 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -5503.81 0 -5503.81 -21190.76 16348.091 76 0 -5506.157 0 -5506.157 -2913.1043 16137.314 Loop time of 0.0214629 on 1 procs for 16 steps with 1296 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5503.81001666 -5506.15702784 -5506.1570486 Force two-norm initial, final = 349.754 0.66483 Force max component initial, final = 332.343 0.283173 Final line search alpha, max atom move = 0.00155493 0.000440313 Iterations, force evaluations = 16 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019387 | 0.019387 | 0.019387 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001678 | | | 7.82 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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: 72080 ave 72080 max 72080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72080 Ave neighs/atom = 55.6173 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 12 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.781 | 4.781 | 4.781 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5506.157 0 -5506.157 -2913.1043 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554 ave 4554 max 4554 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: 73104 ave 73104 max 73104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73104 Ave neighs/atom = 56.4074 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) = 4.781 | 4.781 | 4.781 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 -5506.157 -5506.157 32.832801 94.262494 5.2141606 -2913.1043 -2913.1043 27.69996 -8789.7223 22.709446 2.3989387 970.644 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554 ave 4554 max 4554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36552 ave 36552 max 36552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73104 ave 73104 max 73104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73104 Ave neighs/atom = 56.4074 Neighbor list builds = 0 Dangerous builds = 0 1296 -5506.15704859517 eV 2.39893870915315 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00