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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -37.8829 0) to (23.1967 37.8829 6.99406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.21758 4.30455 4.66271 Created 531 atoms create_atoms CPU = 0.000231028 secs 531 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.21758 4.30455 4.66271 Created 531 atoms create_atoms CPU = 0.000144958 secs 531 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1050 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.026 | 5.026 | 5.026 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4036.5566 0 -4036.5566 47194.38 73 0 -4191.0493 0 -4191.0493 197.08142 Loop time of 0.409672 on 1 procs for 73 steps with 1050 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4036.55660596 -4191.04594543 -4191.04927643 Force two-norm initial, final = 288.215 0.199305 Force max component initial, final = 55.8004 0.0453203 Final line search alpha, max atom move = 1 0.0453203 Iterations, force evaluations = 73 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3945 | 0.3945 | 0.3945 | 0.0 | 96.30 Neigh | 0.0073869 | 0.0073869 | 0.0073869 | 0.0 | 1.80 Comm | 0.0044136 | 0.0044136 | 0.0044136 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003367 | | | 0.82 Nlocal: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5061 ave 5061 max 5061 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: 143602 ave 143602 max 143602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143602 Ave neighs/atom = 136.764 Neighbor list builds = 2 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.026 | 5.026 | 5.026 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -4191.0493 0 -4191.0493 197.08142 12292.146 75 0 -4191.0558 0 -4191.0558 1519.8927 12282.873 Loop time of 0.017673 on 1 procs for 2 steps with 1050 atoms 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4191.04927643 -4191.0552188 -4191.0557897 Force two-norm initial, final = 18.0631 0.202378 Force max component initial, final = 17.0644 0.045278 Final line search alpha, max atom move = 0.000266355 1.206e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017014 | 0.017014 | 0.017014 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005116 | | | 2.90 Nlocal: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5076 ave 5076 max 5076 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: 142974 ave 142974 max 142974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142974 Ave neighs/atom = 136.166 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.164 | 5.164 | 5.164 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4191.0558 0 -4191.0558 1519.8927 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1050 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 | | 2.146e-06 | | |100.00 Nlocal: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5076 ave 5076 max 5076 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: 142986 ave 142986 max 142986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142986 Ave neighs/atom = 136.177 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) = 5.164 | 5.164 | 5.164 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 -4191.0558 -4191.0558 23.178883 75.76572 6.9941463 1519.8927 1519.8927 -0.19227552 4562.3535 -2.4831791 2.2640537 843.29159 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1050 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: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5076 ave 5076 max 5076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71493 ave 71493 max 71493 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142986 ave 142986 max 142986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142986 Ave neighs/atom = 136.177 Neighbor list builds = 0 Dangerous builds = 0 1050 -4191.0557896964 eV 2.2640537040035 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00