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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -59.1318 0) to (20.905 59.1318 5.14644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70135 6.27117 5.14644 Created 530 atoms create_atoms CPU = 0.000339985 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70135 6.27117 5.14644 Created 530 atoms create_atoms CPU = 0.000255823 secs 530 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 25 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1052 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.89 | 5.89 | 5.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3432.2606 0 -3432.2606 4451.971 42 0 -3446.0539 0 -3446.0539 -1209.1343 Loop time of 0.544674 on 1 procs for 42 steps with 1052 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3432.26060649 -3446.05097726 -3446.05394769 Force two-norm initial, final = 27.5312 0.142697 Force max component initial, final = 8.93386 0.0130697 Final line search alpha, max atom move = 1 0.0130697 Iterations, force evaluations = 42 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52977 | 0.52977 | 0.52977 | 0.0 | 97.26 Neigh | 0.008544 | 0.008544 | 0.008544 | 0.0 | 1.57 Comm | 0.004313 | 0.004313 | 0.004313 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002052 | | | 0.38 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10091 ave 10091 max 10091 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: 334288 ave 334288 max 334288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334288 Ave neighs/atom = 317.764 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.89 | 5.89 | 5.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -3446.0539 0 -3446.0539 -1209.1343 12723.52 44 0 -3446.0611 0 -3446.0611 244.95192 12710.628 Loop time of 0.0445859 on 1 procs for 2 steps with 1052 atoms 112.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3446.05394769 -3446.06094555 -3446.06109102 Force two-norm initial, final = 19.3867 0.145916 Force max component initial, final = 14.9584 0.0246855 Final line search alpha, max atom move = 0.000849922 2.09807e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043483 | 0.043483 | 0.043483 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008099 | | | 1.82 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10109 ave 10109 max 10109 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: 334364 ave 334364 max 334364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334364 Ave neighs/atom = 317.837 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.028 | 6.028 | 6.028 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3446.0611 0 -3446.0611 244.95192 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10109 ave 10109 max 10109 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: 334436 ave 334436 max 334436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334436 Ave neighs/atom = 317.905 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) = 6.028 | 6.028 | 6.028 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 -3446.0611 -3446.0611 20.890711 118.26355 5.1447334 244.95192 244.95192 3.1094916 732.11246 -0.36618098 2.3725529 373.53365 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10109 ave 10109 max 10109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167218 ave 167218 max 167218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334436 ave 334436 max 334436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334436 Ave neighs/atom = 317.905 Neighbor list builds = 0 Dangerous builds = 0 1052 -3446.06109102471 eV 2.37255291126559 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00