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 = 2.85528 2.85528 2.85528 Created orthogonal box = (0 -49.4578 0) to (20.1899 49.4578 6.99398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84557 4.28609 4.66265 Created 602 atoms create_atoms CPU = 0.000185966 secs 602 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84557 4.28609 4.66265 Created 602 atoms create_atoms CPU = 0.000165939 secs 602 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1200 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.493 | 5.493 | 5.493 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4557.7802 0 -4557.7802 97622.897 181 0 -4923.6999 0 -4923.6999 3116.4072 Loop time of 1.58584 on 1 procs for 181 steps with 1200 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4557.78021413 -4923.69510377 -4923.69987619 Force two-norm initial, final = 332.939 0.351444 Force max component initial, final = 63.3842 0.0955638 Final line search alpha, max atom move = 1 0.0955638 Iterations, force evaluations = 181 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.548 | 1.548 | 1.548 | 0.0 | 97.61 Neigh | 0.010039 | 0.010039 | 0.010039 | 0.0 | 0.63 Comm | 0.017684 | 0.017684 | 0.017684 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01015 | | | 0.64 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 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: 201160 ave 201160 max 201160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201160 Ave neighs/atom = 167.633 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 : 181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.493 | 5.493 | 5.493 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181 0 -4923.6999 0 -4923.6999 3116.4072 13967.617 183 0 -4923.7076 0 -4923.7076 1505.4123 13980.39 Loop time of 0.0179651 on 1 procs for 2 steps with 1200 atoms 111.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4923.69987619 -4923.7075403 -4923.70755468 Force two-norm initial, final = 23.5425 0.429126 Force max component initial, final = 17.8826 0.194729 Final line search alpha, max atom move = 0.00279634 0.000544529 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017345 | 0.017345 | 0.017345 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004561 | | | 2.54 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6921 ave 6921 max 6921 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: 201076 ave 201076 max 201076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201076 Ave neighs/atom = 167.563 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.63 | 5.63 | 5.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4923.7076 0 -4923.7076 1505.4123 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1200 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: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6914 ave 6914 max 6914 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: 201064 ave 201064 max 201064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201064 Ave neighs/atom = 167.553 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) = 5.63 | 5.63 | 5.63 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 -4923.7076 -4923.7076 20.200385 98.915502 6.9967324 1505.4123 1505.4123 -18.406885 4512.3186 22.325079 2.2301978 670.95925 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1200 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: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6914 ave 6914 max 6914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100532 ave 100532 max 100532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201064 ave 201064 max 201064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201064 Ave neighs/atom = 167.553 Neighbor list builds = 0 Dangerous builds = 0 1200 -4923.70755467945 eV 2.23019777561963 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01