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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -40.9447 0) to (28.9502 40.9447 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54121 3.61251 4.05384 Created 409 atoms create_atoms CPU = 0.000289917 secs 409 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54121 3.61251 4.05384 Created 409 atoms create_atoms CPU = 0.000193119 secs 409 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 = 11 29 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 7 atoms, new total = 811 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 = 11 29 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) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3446.4791 0 -3446.4791 11425.723 19 0 -3479.4644 0 -3479.4644 -633.76216 Loop time of 0.02861 on 1 procs for 19 steps with 811 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3446.47906345 -3479.4611675 -3479.46438682 Force two-norm initial, final = 43.7921 0.199471 Force max component initial, final = 11.5565 0.0447797 Final line search alpha, max atom move = 1 0.0447797 Iterations, force evaluations = 19 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027225 | 0.027225 | 0.027225 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006561 | | | 2.29 Nlocal: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 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: 47140 ave 47140 max 47140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47140 Ave neighs/atom = 58.1258 Neighbor list builds = 0 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -3479.4644 0 -3479.4644 -633.76216 9610.509 21 0 -3479.4756 0 -3479.4756 1710.6548 9598.0991 Loop time of 0.00518298 on 1 procs for 2 steps with 811 atoms 192.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3479.46438682 -3479.47541867 -3479.47562561 Force two-norm initial, final = 22.69 0.206278 Force max component initial, final = 19.6055 0.0474309 Final line search alpha, max atom move = 0.000500065 2.37185e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0046732 | 0.0046732 | 0.0046732 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003986 | | | 7.69 Nlocal: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3710 ave 3710 max 3710 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: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 59.4427 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 = 11 29 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) = 4.669 | 4.669 | 4.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3479.4756 0 -3479.4756 1710.6548 Loop time of 1.19209e-06 on 1 procs for 0 steps with 811 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 | | 1.192e-06 | | |100.00 Nlocal: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3710 ave 3710 max 3710 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: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 59.7337 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) = 4.669 | 4.669 | 4.669 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 -3479.4756 -3479.4756 28.939994 81.88935 4.0500405 1710.6548 1710.6548 -4.4290111 5136.0844 0.30884122 2.2866105 451.78299 Loop time of 1.90735e-06 on 1 procs for 0 steps with 811 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: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3710 ave 3710 max 3710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24222 ave 24222 max 24222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 59.7337 Neighbor list builds = 0 Dangerous builds = 0 811 -3479.47562561282 eV 2.28661046851861 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00