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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -39.4055 0) to (19.7009 39.4055 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.75539 4.75539 3.65836 Created 233 atoms create_atoms CPU = 0.000194073 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.75539 4.75539 3.65836 Created 233 atoms create_atoms CPU = 7.60555e-05 secs 233 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 21 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 462 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.494 | 4.494 | 4.494 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1818.7515 0 -1818.7515 15757.29 200 0 -1844.2034 0 -1844.2034 -3407.9237 Loop time of 0.636051 on 1 procs for 200 steps with 462 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1818.75152477 -1844.20170591 -1844.20340187 Force two-norm initial, final = 30.4667 0.123043 Force max component initial, final = 8.36946 0.0414035 Final line search alpha, max atom move = 1 0.0414035 Iterations, force evaluations = 200 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61559 | 0.61559 | 0.61559 | 0.0 | 96.78 Neigh | 0.0041449 | 0.0041449 | 0.0041449 | 0.0 | 0.65 Comm | 0.011351 | 0.011351 | 0.011351 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004969 | | | 0.78 Nlocal: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4901 ave 4901 max 4901 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: 67328 ave 67328 max 67328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67328 Ave neighs/atom = 145.732 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 : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200 0 -1844.2034 0 -1844.2034 -3407.9237 5680.1442 251 0 -1848.6246 0 -1848.6246 -10954.538 5707.7675 Loop time of 0.099328 on 1 procs for 51 steps with 462 atoms 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1844.20340187 -1848.62300428 -1848.62461015 Force two-norm initial, final = 157.045 2.16912 Force max component initial, final = 139.288 1.49345 Final line search alpha, max atom move = 0.000305111 0.000455667 Iterations, force evaluations = 51 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09288 | 0.09288 | 0.09288 | 0.0 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004913 | | | 4.95 Nlocal: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4885 ave 4885 max 4885 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: 67558 ave 67558 max 67558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67558 Ave neighs/atom = 146.229 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.614 | 4.614 | 4.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1848.6246 0 -1848.6246 -10954.538 Loop time of 9.53674e-07 on 1 procs for 0 steps with 462 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: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3991 ave 3991 max 3991 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: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 148.004 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) = 4.614 | 4.614 | 4.614 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 -1848.6246 -1848.6246 19.033742 78.810907 3.8050098 -10954.538 -10954.538 -405.0166 -32203.62 -254.97635 2.2419544 362.61064 Loop time of 9.53674e-07 on 1 procs for 0 steps with 462 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: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3991 ave 3991 max 3991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34189 ave 34189 max 34189 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 148.004 Neighbor list builds = 0 Dangerous builds = 0 462 -1848.62461014877 eV 2.24195444677116 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00