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 = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -45.8943 0) to (45.8903 45.8943 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.94203 4.94203 4.02485 Created 522 atoms create_atoms CPU = 0.000297785 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.94203 4.94203 4.02485 Created 522 atoms create_atoms CPU = 0.000119925 secs 522 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 11 22 1 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 8.365 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1026 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 11 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 5.016 | 5.016 | 5.016 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2686.068 0 -2686.068 -489.94182 274 0 -2704.513 0 -2704.513 -4445.6039 Loop time of 2.03493 on 1 procs for 274 steps with 1026 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 = -2686.06798964 -2704.51297214 -2704.51297214 Force two-norm initial, final = 18.2128 5.74124e-06 Force max component initial, final = 3.66336 1.27639e-06 Final line search alpha, max atom move = 1 1.27639e-06 Iterations, force evaluations = 274 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9857 | 1.9857 | 1.9857 | 0.0 | 97.58 Neigh | 0.012528 | 0.012528 | 0.012528 | 0.0 | 0.62 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01375 | | | 0.68 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7224 ave 7224 max 7224 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: 143072 ave 143072 max 143072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143072 Ave neighs/atom = 139.446 Neighbor list builds = 3 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 : 274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.017 | 5.017 | 5.017 Mbytes Step Temp E_pair E_mol TotEng Press Volume 274 0 -2704.513 0 -2704.513 -4445.6039 16953.487 1274 0 -2704.6623 0 -2704.6623 -116.74588 16859.349 Loop time of 7.03954 on 1 procs for 1000 steps with 1026 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2704.51297214 -2704.66228974 -2704.66228974 Force two-norm initial, final = 72.544 0.00322975 Force max component initial, final = 56.7674 0.00287296 Final line search alpha, max atom move = 1 0.00287296 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.721 | 6.721 | 6.721 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072747 | 0.072747 | 0.072747 | 0.0 | 1.03 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2457 | | | 3.49 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239 ave 7239 max 7239 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: 143040 ave 143040 max 143040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143040 Ave neighs/atom = 139.415 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 11 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 5.155 | 5.155 | 5.155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2704.6623 0 -2704.6623 -116.74588 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1026 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: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239 ave 7239 max 7239 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: 143096 ave 143096 max 143096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143096 Ave neighs/atom = 139.47 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) = 5.155 | 5.155 | 5.155 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 -2704.6623 -2704.6623 45.815082 91.788645 4.0090676 -116.74588 -116.74588 -0.27257548 -349.92914 -0.035918795 2.5095764 762.07985 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1026 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: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239 ave 7239 max 7239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71548 ave 71548 max 71548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143096 ave 143096 max 143096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143096 Ave neighs/atom = 139.47 Neighbor list builds = 0 Dangerous builds = 0 1026 -2673.12893579866 eV 2.50957636832953 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09