LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -34.7252 0) to (28.3507 34.7252 7.01497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05009 4.01551 4.67665 Created 590 atoms create_atoms CPU = 0.000755072 secs 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05009 4.01551 4.67665 Created 590 atoms create_atoms CPU = 0.000537872 secs 590 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 12 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1156 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 12 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.499 | 7.499 | 7.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4696.6901 0 -4696.6901 6863.3586 87 0 -4790.0464 0 -4790.0464 -18220.41 Loop time of 3.98931 on 1 procs for 87 steps with 1156 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4696.69005256 -4790.04254067 -4790.04642908 Force two-norm initial, final = 101.914 0.259356 Force max component initial, final = 31.8447 0.0198282 Final line search alpha, max atom move = 1 0.0198282 Iterations, force evaluations = 87 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9408 | 3.9408 | 3.9408 | 0.0 | 98.78 Neigh | 0.02542 | 0.02542 | 0.02542 | 0.0 | 0.64 Comm | 0.015941 | 0.015941 | 0.015941 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007144 | | | 0.18 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11251 ave 11251 max 11251 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: 691980 ave 691980 max 691980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691980 Ave neighs/atom = 598.599 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.502 | 7.502 | 7.502 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -4790.0464 0 -4790.0464 -18220.41 13812.213 95 0 -4791.3716 0 -4791.3716 2746.9833 13637.545 Loop time of 0.294659 on 1 procs for 8 steps with 1156 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4790.04642908 -4791.37060142 -4791.37158674 Force two-norm initial, final = 293.511 0.752151 Force max component initial, final = 214.551 0.117503 Final line search alpha, max atom move = 0.000201429 2.36686e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29015 | 0.29015 | 0.29015 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003395 | | | 1.15 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11704 ave 11704 max 11704 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: 692372 ave 692372 max 692372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692372 Ave neighs/atom = 598.938 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 12 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.641 | 7.641 | 7.641 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4791.3716 0 -4791.3716 2746.9833 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1156 atoms 314.6% 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11731 ave 11731 max 11731 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: 696124 ave 696124 max 696124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696124 Ave neighs/atom = 602.183 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) = 7.641 | 7.641 | 7.641 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 -4791.3716 -4791.3716 28.155445 69.450364 6.9742784 2746.9833 2746.9833 5.9437955 8245.7633 -10.757175 2.2716666 1067.3144 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1156 atoms 314.6% 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11731 ave 11731 max 11731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348062 ave 348062 max 348062 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696124 ave 696124 max 696124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696124 Ave neighs/atom = 602.183 Neighbor list builds = 0 Dangerous builds = 0 1156 -4791.37158673944 eV 2.27166664473002 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04