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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -56.7857 0) to (34.7718 56.7857 8.83204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.60835 5.49504 5.88802 Created 1491 atoms create_atoms CPU = 0.000463009 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.60835 5.49504 5.88802 Created 1491 atoms create_atoms CPU = 0.000380039 secs 1491 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 10 30 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 2940 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 10 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 6.941 | 6.941 | 6.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11755.276 0 -11755.276 131341.39 180 0 -12374.416 0 -12374.416 -34194.769 Loop time of 3.24487 on 1 procs for 180 steps with 2940 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 = -11755.2761386 -12374.4061887 -12374.4157728 Force two-norm initial, final = 1786.1 0.305757 Force max component initial, final = 332.224 0.0135392 Final line search alpha, max atom move = 1 0.0135392 Iterations, force evaluations = 180 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1279 | 3.1279 | 3.1279 | 0.0 | 96.39 Neigh | 0.075069 | 0.075069 | 0.075069 | 0.0 | 2.31 Comm | 0.021324 | 0.021324 | 0.021324 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02061 | | | 0.64 Nlocal: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10218 ave 10218 max 10218 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: 464508 ave 464508 max 464508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464508 Ave neighs/atom = 157.996 Neighbor list builds = 6 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 : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.941 | 6.941 | 6.941 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180 0 -12374.416 0 -12374.416 -34194.769 34878.365 264 0 -12517.012 0 -12517.012 7433.2251 34435.495 Loop time of 0.746907 on 1 procs for 84 steps with 2940 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12374.4157728 -12517.0104576 -12517.0120506 Force two-norm initial, final = 3242.83 5.47558 Force max component initial, final = 3100.59 3.29509 Final line search alpha, max atom move = 0.000173056 0.000570237 Iterations, force evaluations = 84 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70016 | 0.70016 | 0.70016 | 0.0 | 93.74 Neigh | 0.020059 | 0.020059 | 0.020059 | 0.0 | 2.69 Comm | 0.0051136 | 0.0051136 | 0.0051136 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02157 | | | 2.89 Nlocal: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10126 ave 10126 max 10126 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: 470880 ave 470880 max 470880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470880 Ave neighs/atom = 160.163 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 9 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 6.695 | 6.695 | 6.695 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12517.012 0 -12517.012 7433.2251 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2940 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: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10003 ave 10003 max 10003 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: 480984 ave 480984 max 480984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480984 Ave neighs/atom = 163.6 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) = 6.695 | 6.695 | 6.695 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 -12517.012 -12517.012 32.358805 113.5713 9.3701218 7433.2251 7433.2251 -26.424996 22488.751 -162.65072 2.4147145 1167.1739 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2940 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: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10003 ave 10003 max 10003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240492 ave 240492 max 240492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480984 ave 480984 max 480984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480984 Ave neighs/atom = 163.6 Neighbor list builds = 0 Dangerous builds = 0 2940 -12517.0120505551 eV 2.41471450976509 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04