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 = 3.61494 3.61494 3.61494 Created orthogonal box = (0 -40.4199 0) to (19.7998 40.4199 8.85476) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.27996 4.84995 5.90317 Created 612 atoms create_atoms CPU = 0.000281096 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.27996 4.84995 5.90317 Created 612 atoms create_atoms CPU = 0.0001719 secs 612 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 5 20 3 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 1176 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 5 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 5.511 | 5.511 | 5.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4119.3825 0 -4119.3825 -4155.7404 71 0 -4143.4366 0 -4143.4366 -15065.579 Loop time of 0.646956 on 1 procs for 71 steps with 1176 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4119.38245632 -4143.43261938 -4143.43662076 Force two-norm initial, final = 18.8915 0.179748 Force max component initial, final = 2.7104 0.0179052 Final line search alpha, max atom move = 1 0.0179052 Iterations, force evaluations = 71 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63165 | 0.63165 | 0.63165 | 0.0 | 97.63 Neigh | 0.0067861 | 0.0067861 | 0.0067861 | 0.0 | 1.05 Comm | 0.0049736 | 0.0049736 | 0.0049736 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003542 | | | 0.55 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6362 ave 6362 max 6362 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: 233784 ave 233784 max 233784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233784 Ave neighs/atom = 198.796 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.511 | 5.511 | 5.511 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -4143.4366 0 -4143.4366 -15065.579 14173.041 77 0 -4144.0622 0 -4144.0622 -1735.3651 14037.134 Loop time of 0.0345471 on 1 procs for 6 steps with 1176 atoms 115.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4143.43662076 -4144.05946185 -4144.06224881 Force two-norm initial, final = 184.044 5.03028 Force max component initial, final = 135.356 5.01671 Final line search alpha, max atom move = 9.97806e-05 0.00050057 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033471 | 0.033471 | 0.033471 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008187 | | | 2.37 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6414 ave 6414 max 6414 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: 233568 ave 233568 max 233568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233568 Ave neighs/atom = 198.612 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 5 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 5.649 | 5.649 | 5.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4144.0622 0 -4144.0622 -1735.3651 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6438 ave 6438 max 6438 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: 233856 ave 233856 max 233856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233856 Ave neighs/atom = 198.857 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) = 5.649 | 5.649 | 5.649 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 -4144.0622 -4144.0622 19.689884 80.839724 8.8188197 -1735.3651 -1735.3651 15.86929 -5792.2396 570.27511 2.3267319 708.01623 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6438 ave 6438 max 6438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116928 ave 116928 max 116928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 233856 ave 233856 max 233856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233856 Ave neighs/atom = 198.857 Neighbor list builds = 0 Dangerous builds = 0 1176 -4144.0622488064 eV 2.3267318541863 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00