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 = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -63.7867 0) to (39.0587 63.7867 9.92092) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29979 6.17251 6.61395 Created 1492 atoms create_atoms CPU = 0.000751019 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29979 6.17251 6.61395 Created 1492 atoms create_atoms CPU = 0.000635862 secs 1492 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 10 31 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 6.545 | 6.545 | 6.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10533.581 0 -10533.581 -198.12352 24 0 -10556.695 0 -10556.695 -1230.9681 Loop time of 0.354942 on 1 procs for 24 steps with 2952 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10533.5808381 -10556.6880537 -10556.6951339 Force two-norm initial, final = 17.8966 0.180683 Force max component initial, final = 3.16581 0.0172199 Final line search alpha, max atom move = 1 0.0172199 Iterations, force evaluations = 24 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33684 | 0.33684 | 0.33684 | 0.0 | 94.90 Neigh | 0.012968 | 0.012968 | 0.012968 | 0.0 | 3.65 Comm | 0.0023944 | 0.0023944 | 0.0023944 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00274 | | | 0.77 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10152 ave 10152 max 10152 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: 412956 ave 412956 max 412956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412956 Ave neighs/atom = 139.89 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.545 | 6.545 | 6.545 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -10556.695 0 -10556.695 -1230.9681 49434.461 27 0 -10556.788 0 -10556.788 129.32491 49346.955 Loop time of 0.051971 on 1 procs for 3 steps with 2952 atoms 115.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10556.6951339 -10556.7871455 -10556.7880387 Force two-norm initial, final = 76.2826 2.55424 Force max component initial, final = 72.0632 2.36562 Final line search alpha, max atom move = 5.30719e-05 0.000125548 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050406 | 0.050406 | 0.050406 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001256 | | | 2.42 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10152 ave 10152 max 10152 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: 412924 ave 412924 max 412924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412924 Ave neighs/atom = 139.879 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 6.683 | 6.683 | 6.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10556.788 0 -10556.788 129.32491 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10152 ave 10152 max 10152 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: 412980 ave 412980 max 412980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412980 Ave neighs/atom = 139.898 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) = 6.683 | 6.683 | 6.683 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 -10556.788 -10556.788 39.078035 127.57332 9.898464 129.32491 129.32491 -30.688949 495.2959 -76.632222 2.6047855 1255.3934 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10152 ave 10152 max 10152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206490 ave 206490 max 206490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 412980 ave 412980 max 412980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412980 Ave neighs/atom = 139.898 Neighbor list builds = 0 Dangerous builds = 0 2952 -10556.7880387008 eV 2.60478551868434 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00