LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -57.4981 0) to (57.4941 57.4981 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69248 5.69248 4.04527 Created 810 atoms create_atoms CPU = 0.000370026 secs 810 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69248 5.69248 4.04527 Created 810 atoms create_atoms CPU = 0.000236988 secs 810 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 25 1 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1596 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 5.967 | 5.967 | 5.967 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5411.9415 0 -5411.9415 -755.29042 233 0 -5428.386 0 -5428.386 -4557.2782 Loop time of 3.33576 on 1 procs for 233 steps with 1596 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5411.9415048 -5428.3859596 -5428.3859596 Force two-norm initial, final = 20.8968 5.37765e-06 Force max component initial, final = 5.06354 6.71899e-07 Final line search alpha, max atom move = 1 6.71899e-07 Iterations, force evaluations = 233 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2753 | 3.2753 | 3.2753 | 0.0 | 98.19 Neigh | 0.0086629 | 0.0086629 | 0.0086629 | 0.0 | 0.26 Comm | 0.034649 | 0.034649 | 0.034649 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01718 | | | 0.51 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13206 ave 13206 max 13206 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: 337028 ave 337028 max 337028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337028 Ave neighs/atom = 211.17 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 : 233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.967 | 5.967 | 5.967 Mbytes Step Temp E_pair E_mol TotEng Press Volume 233 0 -5428.386 0 -5428.386 -4557.2782 26745.74 1233 0 -5428.5768 0 -5428.5768 -911.98928 26622.707 Loop time of 15.6002 on 1 procs for 1000 steps with 1596 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5428.3859596 -5428.57679265 -5428.57679265 Force two-norm initial, final = 98.8273 0.000280122 Force max component initial, final = 84.4072 0.000224312 Final line search alpha, max atom move = 1 0.000224312 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.015 | 15.015 | 15.015 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13933 | 0.13933 | 0.13933 | 0.0 | 0.89 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4458 | | | 2.86 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13188 ave 13188 max 13188 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: 336560 ave 336560 max 336560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336560 Ave neighs/atom = 210.877 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 6.105 | 6.105 | 6.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5428.5768 0 -5428.5768 -911.98928 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13188 ave 13188 max 13188 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: 342480 ave 342480 max 342480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342480 Ave neighs/atom = 214.586 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.105 | 6.105 | 6.105 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 -5428.5768 -5428.5768 57.471882 114.99628 4.0282182 -911.98928 -911.98928 -0.0010406726 -2735.9534 -0.013442373 2.4333923 692.67389 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1596 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 | | 1.907e-06 | | |100.00 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171240 ave 171240 max 171240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342480 ave 342480 max 342480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342480 Ave neighs/atom = 214.586 Neighbor list builds = 0 Dangerous builds = 0 1596 -5428.57679265418 eV 2.43339234965686 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19