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 = 3.615 3.615 3.615 Created orthogonal box = (0 -38.4316 0) to (38.428 38.4316 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10106 5.10106 3.615 Created 453 atoms create_atoms CPU = 0.000180006 secs 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10106 5.10106 3.615 Created 453 atoms create_atoms CPU = 9.20296e-05 secs 453 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 20 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 900 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 4.976 | 4.976 | 4.976 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3132.2821 0 -3132.2821 18086.423 69 0 -3178.6555 0 -3178.6555 -2881.5056 Loop time of 0.340888 on 1 procs for 69 steps with 900 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3132.28208045 -3178.65318403 -3178.65551177 Force two-norm initial, final = 35.9253 0.147715 Force max component initial, final = 8.85303 0.0265064 Final line search alpha, max atom move = 1 0.0265064 Iterations, force evaluations = 69 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33103 | 0.33103 | 0.33103 | 0.0 | 97.11 Neigh | 0.002887 | 0.002887 | 0.002887 | 0.0 | 0.85 Comm | 0.0043316 | 0.0043316 | 0.0043316 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002642 | | | 0.78 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6645 ave 6645 max 6645 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: 146680 ave 146680 max 146680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146680 Ave neighs/atom = 162.978 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.976 | 4.976 | 4.976 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -3178.6555 0 -3178.6555 -2881.5056 10677.615 72 0 -3178.6778 0 -3178.6778 -1463.1915 10666.535 Loop time of 0.0174119 on 1 procs for 3 steps with 900 atoms 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3178.65551177 -3178.6770222 -3178.67782711 Force two-norm initial, final = 23.7445 2.2421 Force max component initial, final = 23.0677 2.21679 Final line search alpha, max atom move = 0.000199323 0.000441855 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016604 | 0.016604 | 0.016604 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006192 | | | 3.56 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6670 ave 6670 max 6670 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: 146184 ave 146184 max 146184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146184 Ave neighs/atom = 162.427 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.114 | 5.114 | 5.114 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3178.6778 0 -3178.6778 -1463.1915 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6670 ave 6670 max 6670 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: 146484 ave 146484 max 146484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146484 Ave neighs/atom = 162.76 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) = 5.114 | 5.114 | 5.114 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 -3178.6778 -3178.6778 38.352997 76.863188 3.6183091 -1463.1915 -1463.1915 -332.32457 -4102.2169 44.966905 2.3099716 144.26727 Loop time of 1.90735e-06 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6670 ave 6670 max 6670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73242 ave 73242 max 73242 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146484 ave 146484 max 146484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146484 Ave neighs/atom = 162.76 Neighbor list builds = 0 Dangerous builds = 0 900 -3178.67782711307 eV 2.30997159672465 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00