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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -34.5759 0) to (17.2863 34.5759 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.98914 3.98914 3.39012 Created 106 atoms create_atoms CPU = 0.000158072 secs 106 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.98914 3.98914 3.39012 Created 106 atoms create_atoms CPU = 3.50475e-05 secs 106 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 7 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 208 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 7 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.791 | 5.791 | 5.791 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4480.9019 0 -4480.9019 5143592.3 93 0 -7403.8599 0 -7403.8599 102170.32 Loop time of 0.442479 on 1 procs for 93 steps with 208 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4480.90191882 -7403.85415781 -7403.85987124 Force two-norm initial, final = 10753.1 1.32539 Force max component initial, final = 3870.54 0.256545 Final line search alpha, max atom move = 0.25008 0.0641568 Iterations, force evaluations = 93 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4098 | 0.4098 | 0.4098 | 0.0 | 92.61 Neigh | 0.015676 | 0.015676 | 0.015676 | 0.0 | 3.54 Comm | 0.014438 | 0.014438 | 0.014438 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002569 | | | 0.58 Nlocal: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14326 ave 14326 max 14326 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: 387696 ave 387696 max 387696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387696 Ave neighs/atom = 1863.92 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.791 | 5.791 | 5.791 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -7403.8599 0 -7403.8599 102170.32 4052.4704 355 0 -7626.0307 0 -7626.0307 523489.13 3913.8609 Loop time of 0.750076 on 1 procs for 262 steps with 208 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7403.85987124 -7626.02956878 -7626.03069742 Force two-norm initial, final = 1701.7 17.981 Force max component initial, final = 1350.24 15.5198 Final line search alpha, max atom move = 0.000739891 0.0114829 Iterations, force evaluations = 262 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66186 | 0.66186 | 0.66186 | 0.0 | 88.24 Neigh | 0.0076292 | 0.0076292 | 0.0076292 | 0.0 | 1.02 Comm | 0.022758 | 0.022758 | 0.022758 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05782 | | | 7.71 Nlocal: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14842 ave 14842 max 14842 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: 394320 ave 394320 max 394320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394320 Ave neighs/atom = 1895.77 Neighbor list builds = 1 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 7 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 6.326 | 6.326 | 6.326 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7626.0307 0 -7626.0307 523489.13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 208 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: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15782 ave 15782 max 15782 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: 400440 ave 400440 max 400440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400440 Ave neighs/atom = 1925.19 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) = 6.326 | 6.326 | 6.326 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 -7626.0307 -7626.0307 18.658842 69.151864 3.0333101 523489.13 523489.13 3350.5867 1561432.3 5684.5062 2.7902059 1288.9105 Loop time of 9.53674e-07 on 1 procs for 0 steps with 208 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: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15782 ave 15782 max 15782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200220 ave 200220 max 200220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 400440 ave 400440 max 400440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400440 Ave neighs/atom = 1925.19 Neighbor list builds = 0 Dangerous builds = 0 208 -7626.03069741747 eV 2.79020588281457 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01