LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -71.3203 0) to (71.3163 71.3203 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69619 5.69619 4.03104 Created 1254 atoms create_atoms CPU = 0.000316858 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69619 5.69619 4.03104 Created 1254 atoms create_atoms CPU = 0.000216961 secs 1254 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 19 38 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2476 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 19 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 9.997 | 9.997 | 9.997 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8272.5158 0 -8272.5158 169.39078 266 0 -8304.6156 0 -8304.6156 -6625.0758 Loop time of 3.31971 on 1 procs for 266 steps with 2476 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8272.51582748 -8304.61563776 -8304.61563776 Force two-norm initial, final = 26.7185 1.00137e-05 Force max component initial, final = 4.5814 1.62539e-06 Final line search alpha, max atom move = 1 1.62539e-06 Iterations, force evaluations = 266 517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.244 | 3.244 | 3.244 | 0.0 | 97.72 Neigh | 0.0083349 | 0.0083349 | 0.0083349 | 0.0 | 0.25 Comm | 0.040748 | 0.040748 | 0.040748 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02661 | | | 0.80 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14113 ave 14113 max 14113 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: 323936 ave 323936 max 323936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323936 Ave neighs/atom = 130.83 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 : 266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.997 | 9.997 | 9.997 Mbytes Step Temp E_pair E_mol TotEng Press Volume 266 0 -8304.6156 0 -8304.6156 -6625.0758 41006.145 1266 0 -8304.9292 0 -8304.9292 -2652.4903 40785.714 Loop time of 12.3984 on 1 procs for 1000 steps with 2476 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8304.61563776 -8304.92922658 -8304.92922658 Force two-norm initial, final = 163.99 0.00118068 Force max component initial, final = 122.718 0.00115431 Final line search alpha, max atom move = 1 0.00115431 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.749 | 11.749 | 11.749 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14005 | 0.14005 | 0.14005 | 0.0 | 1.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5089 | | | 4.10 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14097 ave 14097 max 14097 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: 324668 ave 324668 max 324668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324668 Ave neighs/atom = 131.126 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 19 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 9.51 | 9.51 | 9.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8304.9292 0 -8304.9292 -2652.4903 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14112 ave 14112 max 14112 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: 325224 ave 325224 max 325224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325224 Ave neighs/atom = 131.351 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.51 | 9.51 | 9.51 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 -8304.9292 -8304.9292 71.109886 142.64068 4.0210056 -2652.4903 -2652.4903 -0.045213234 -7957.4268 0.0010673585 2.617523 254.02832 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14112 ave 14112 max 14112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162612 ave 162612 max 162612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325224 ave 325224 max 325224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325224 Ave neighs/atom = 131.351 Neighbor list builds = 0 Dangerous builds = 0 2476 -8304.92922657663 eV 2.61752300815072 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15