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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -54.5848 0) to (38.5947 54.5848 5.112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09391 5.26661 5.112 Created 916 atoms create_atoms CPU = 0.000623941 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09391 5.26661 5.112 Created 916 atoms create_atoms CPU = 0.000459909 secs 916 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 26 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1800 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.4 | 6.4 | 6.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6290.4136 0 -6290.4136 1888.8033 77 0 -6329.0343 0 -6329.0343 -14001.055 Loop time of 1.14525 on 1 procs for 77 steps with 1800 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6290.4136453 -6329.02955438 -6329.03427234 Force two-norm initial, final = 37.9214 0.218846 Force max component initial, final = 7.70746 0.0275245 Final line search alpha, max atom move = 1 0.0275245 Iterations, force evaluations = 77 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1103 | 1.1103 | 1.1103 | 0.0 | 96.95 Neigh | 0.01902 | 0.01902 | 0.01902 | 0.0 | 1.66 Comm | 0.0099699 | 0.0099699 | 0.0099699 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005939 | | | 0.52 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11781 ave 11781 max 11781 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: 401824 ave 401824 max 401824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401824 Ave neighs/atom = 223.236 Neighbor list builds = 2 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.4 | 6.4 | 6.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -6329.0343 0 -6329.0343 -14001.055 21538.752 83 0 -6329.7724 0 -6329.7724 -2666.463 21359.973 Loop time of 0.064687 on 1 procs for 6 steps with 1800 atoms 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6329.03427234 -6329.7719285 -6329.77244406 Force two-norm initial, final = 238.995 0.300777 Force max component initial, final = 179.689 0.0437316 Final line search alpha, max atom move = 0.000266643 1.16607e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062571 | 0.062571 | 0.062571 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001601 | | | 2.48 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11790 ave 11790 max 11790 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: 402096 ave 402096 max 402096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402096 Ave neighs/atom = 223.387 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.538 | 6.538 | 6.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6329.7724 0 -6329.7724 -2666.463 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11853 ave 11853 max 11853 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: 402608 ave 402608 max 402608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402608 Ave neighs/atom = 223.671 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) = 6.538 | 6.538 | 6.538 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 -6329.7724 -6329.7724 38.459768 109.16963 5.087357 -2666.463 -2666.463 -3.2687652 -7995.263 -0.8572498 2.3890454 658.44087 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11853 ave 11853 max 11853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201304 ave 201304 max 201304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402608 ave 402608 max 402608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402608 Ave neighs/atom = 223.671 Neighbor list builds = 0 Dangerous builds = 0 1800 -6329.77244405769 eV 2.38904544256007 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01