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 = 3.52 3.52 3.52 Created orthogonal box = (0 -42.6813 0) to (34.8462 42.6813 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97803 4.93552 5.74814 Created 1184 atoms create_atoms CPU = 0.000550985 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97803 4.93552 5.74814 Created 1184 atoms create_atoms CPU = 0.000391006 secs 1184 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 21 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.883 | 6.883 | 6.883 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10237.842 0 -10237.842 -986.93622 50 0 -10271.169 0 -10271.169 -12728.327 Loop time of 1.09856 on 1 procs for 50 steps with 2320 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10237.842307 -10271.1606828 -10271.1694958 Force two-norm initial, final = 23.9477 0.300324 Force max component initial, final = 4.23277 0.0164428 Final line search alpha, max atom move = 1 0.0164428 Iterations, force evaluations = 50 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0724 | 1.0724 | 1.0724 | 0.0 | 97.62 Neigh | 0.014563 | 0.014563 | 0.014563 | 0.0 | 1.33 Comm | 0.0062034 | 0.0062034 | 0.0062034 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0054 | | | 0.49 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9550 ave 9550 max 9550 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: 500080 ave 500080 max 500080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500080 Ave neighs/atom = 215.552 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.883 | 6.883 | 6.883 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -10271.169 0 -10271.169 -12728.327 25647.271 54 0 -10271.566 0 -10271.566 -4092.6003 25520.19 Loop time of 0.071444 on 1 procs for 4 steps with 2320 atoms 112.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10271.1694958 -10271.5655675 -10271.5661957 Force two-norm initial, final = 225.227 0.376434 Force max component initial, final = 160.334 0.0597936 Final line search alpha, max atom move = 0.00021784 1.30255e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06952 | 0.06952 | 0.06952 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001548 | | | 2.17 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9550 ave 9550 max 9550 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: 504880 ave 504880 max 504880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 504880 Ave neighs/atom = 217.621 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 7.021 | 7.021 | 7.021 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10271.566 0 -10271.566 -4092.6003 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9550 ave 9550 max 9550 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: 509552 ave 509552 max 509552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509552 Ave neighs/atom = 219.634 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) = 7.021 | 7.021 | 7.021 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 -10271.566 -10271.566 34.750284 85.362505 8.6031676 -4092.6003 -4092.6003 -1.7336371 -12272.322 -3.7455992 2.2230125 1350.8485 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9550 ave 9550 max 9550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254776 ave 254776 max 254776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509552 ave 509552 max 509552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509552 Ave neighs/atom = 219.634 Neighbor list builds = 0 Dangerous builds = 0 2320 -10219.2584626664 eV 2.22301252621554 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01