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 = 4.03207 4.03207 4.03207 Created orthogonal box = (0 -71.3387 0) to (71.3347 71.3387 4.03207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69766 5.69766 4.03207 Created 1254 atoms create_atoms CPU = 0.000314951 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69766 5.69766 4.03207 Created 1254 atoms create_atoms CPU = 0.000232935 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 -8274.1404 0 -8274.1404 119.82142 244 0 -8305.9841 0 -8305.9841 -6782.7535 Loop time of 2.9149 on 1 procs for 244 steps with 2476 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8274.1403851 -8305.98409575 -8305.98409575 Force two-norm initial, final = 26.6814 3.21519e-05 Force max component initial, final = 4.57532 5.10495e-06 Final line search alpha, max atom move = 1 5.10495e-06 Iterations, force evaluations = 244 475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8478 | 2.8478 | 2.8478 | 0.0 | 97.70 Neigh | 0.0061872 | 0.0061872 | 0.0061872 | 0.0 | 0.21 Comm | 0.036673 | 0.036673 | 0.036673 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02427 | | | 0.83 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14108 ave 14108 max 14108 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: 323744 ave 323744 max 323744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323744 Ave neighs/atom = 130.753 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 : 244 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 244 0 -8305.9841 0 -8305.9841 -6782.7535 41037.809 1244 0 -8306.2861 0 -8306.2861 -2743.7208 40828.812 Loop time of 12.5374 on 1 procs for 1000 steps with 2476 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8305.98409575 -8306.28612371 -8306.28612372 Force two-norm initial, final = 167.149 0.00776775 Force max component initial, final = 121.423 0.00474809 Final line search alpha, max atom move = 0.111332 0.000528613 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.881 | 11.881 | 11.881 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14245 | 0.14245 | 0.14245 | 0.0 | 1.14 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5136 | | | 4.10 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14082 ave 14082 max 14082 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: 324436 ave 324436 max 324436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324436 Ave neighs/atom = 131.032 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 -8306.2861 0 -8306.2861 -2743.7208 Loop time of 1.19209e-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 | | 1.192e-06 | | |100.00 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14098 ave 14098 max 14098 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: 325012 ave 325012 max 325012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325012 Ave neighs/atom = 131.265 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 -8306.2861 -8306.2861 71.158105 142.67738 4.0214922 -2743.7208 -2743.7208 0.18586012 -8231.4265 0.078326236 2.6154052 251.64536 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: 14098 ave 14098 max 14098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162506 ave 162506 max 162506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325012 ave 325012 max 325012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325012 Ave neighs/atom = 131.265 Neighbor list builds = 0 Dangerous builds = 0 2476 -8306.28612371586 eV 2.61540517089402 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15