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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -48.6224 0) to (17.1892 48.6224 5.72972) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72972 6.75254 5.72972 Created 292 atoms create_atoms CPU = 0.000359058 secs 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72972 6.75254 5.72972 Created 292 atoms create_atoms CPU = 0.000209093 secs 292 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 5 25 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 572 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.531 | 4.531 | 4.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1844.9949 0 -1844.9949 39709.129 68 0 -1914.372 0 -1914.372 3105.2052 Loop time of 0.243875 on 1 procs for 68 steps with 572 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1844.99486718 -1914.37039132 -1914.37204587 Force two-norm initial, final = 117.437 0.10454 Force max component initial, final = 32.7643 0.00994688 Final line search alpha, max atom move = 1 0.00994688 Iterations, force evaluations = 68 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23563 | 0.23563 | 0.23563 | 0.0 | 96.62 Neigh | 0.0022819 | 0.0022819 | 0.0022819 | 0.0 | 0.94 Comm | 0.0038314 | 0.0038314 | 0.0038314 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002127 | | | 0.87 Nlocal: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4572 ave 4572 max 4572 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: 75640 ave 75640 max 75640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75640 Ave neighs/atom = 132.238 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.531 | 4.531 | 4.531 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -1914.372 0 -1914.372 3105.2052 9577.5553 70 0 -1914.3777 0 -1914.3777 1872.1122 9589.4351 Loop time of 0.00997591 on 1 procs for 2 steps with 572 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1914.37204587 -1914.37763812 -1914.37769607 Force two-norm initial, final = 12.9296 0.115649 Force max component initial, final = 9.15981 0.0295366 Final line search alpha, max atom move = 0.00157529 4.65285e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0094516 | 0.0094516 | 0.0094516 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003903 | | | 3.91 Nlocal: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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: 75672 ave 75672 max 75672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75672 Ave neighs/atom = 132.294 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.669 | 4.669 | 4.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1914.3777 0 -1914.3777 1872.1122 Loop time of 9.53674e-07 on 1 procs for 0 steps with 572 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: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 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: 75656 ave 75656 max 75656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75656 Ave neighs/atom = 132.266 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) = 4.669 | 4.669 | 4.669 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 -1914.3777 -1914.3777 17.201486 97.244734 5.7327231 1872.1122 1872.1122 -4.938423 5624.0768 -2.8016475 2.6971996 475.0251 Loop time of 1.90735e-06 on 1 procs for 0 steps with 572 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: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37828 ave 37828 max 37828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75656 ave 75656 max 75656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75656 Ave neighs/atom = 132.266 Neighbor list builds = 0 Dangerous builds = 0 572 -1914.3776960646 eV 2.69719961151884 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00