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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -43.2892 0) to (53.0138 43.2892 8.96096) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.05871 5.56528 5.97397 Created 1687 atoms create_atoms CPU = 0.000771046 secs 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.05871 5.56528 5.97397 Created 1687 atoms create_atoms CPU = 0.000697136 secs 1687 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 22 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 3343 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7 | 7 | 7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13157.296 0 -13157.296 39744.096 904 0 -13568.083 0 -13568.083 -76573.824 Loop time of 22.413 on 1 procs for 904 steps with 3343 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 = -13157.2955603 -13568.0697098 -13568.0832434 Force two-norm initial, final = 303.674 0.325624 Force max component initial, final = 30.2638 0.0539396 Final line search alpha, max atom move = 0.649679 0.0350434 Iterations, force evaluations = 904 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.738 | 21.738 | 21.738 | 0.0 | 96.99 Neigh | 0.42378 | 0.42378 | 0.42378 | 0.0 | 1.89 Comm | 0.12617 | 0.12617 | 0.12617 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1252 | | | 0.56 Nlocal: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11092 ave 11092 max 11092 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: 565372 ave 565372 max 565372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565372 Ave neighs/atom = 169.121 Neighbor list builds = 26 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 : 904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.003 | 7.003 | 7.003 Mbytes Step Temp E_pair E_mol TotEng Press Volume 904 0 -13568.083 0 -13568.083 -76573.824 41129.425 955 0 -13624.93 0 -13624.93 -35601.476 40150.23 Loop time of 0.642935 on 1 procs for 51 steps with 3343 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13568.0832434 -13624.9292305 -13624.9297542 Force two-norm initial, final = 2605.94 4.35197 Force max component initial, final = 2605.07 2.52437 Final line search alpha, max atom move = 0.000404699 0.00102161 Iterations, force evaluations = 51 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59479 | 0.59479 | 0.59479 | 0.0 | 92.51 Neigh | 0.028383 | 0.028383 | 0.028383 | 0.0 | 4.41 Comm | 0.0038691 | 0.0038691 | 0.0038691 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01589 | | | 2.47 Nlocal: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11015 ave 11015 max 11015 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: 567758 ave 567758 max 567758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567758 Ave neighs/atom = 169.835 Neighbor list builds = 2 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.139 | 7.139 | 7.139 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13624.93 0 -13624.93 -35601.476 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3343 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: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10994 ave 10994 max 10994 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: 567262 ave 567262 max 567262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567262 Ave neighs/atom = 169.687 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) = 7.139 | 7.139 | 7.139 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 -13624.93 -13624.93 50.684983 86.578409 9.1495373 -35601.476 -35601.476 68.281693 -106769.85 -102.85362 2.201773 3204.9789 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3343 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: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10994 ave 10994 max 10994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283631 ave 283631 max 283631 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567262 ave 567262 max 567262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567262 Ave neighs/atom = 169.687 Neighbor list builds = 0 Dangerous builds = 0 3343 -13624.9297541589 eV 2.20177298931624 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23