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 = 3.52 3.52 3.52 Created orthogonal box = (0 -52.0948 0) to (42.5323 52.0948 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.24371 4.99505 5.74814 Created 1760 atoms create_atoms CPU = 0.000690937 secs 1760 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.24371 4.99505 5.74814 Created 1760 atoms create_atoms CPU = 0.000578165 secs 1760 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 3472 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.565 | 6.565 | 6.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15304.679 0 -15304.679 8575.7276 50 0 -15388.11 0 -15388.11 -5546.2359 Loop time of 0.76041 on 1 procs for 50 steps with 3472 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15304.6787638 -15388.095039 -15388.1102791 Force two-norm initial, final = 76.9084 0.482514 Force max component initial, final = 11.5148 0.0576033 Final line search alpha, max atom move = 1 0.0576033 Iterations, force evaluations = 50 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7334 | 0.7334 | 0.7334 | 0.0 | 96.45 Neigh | 0.013884 | 0.013884 | 0.013884 | 0.0 | 1.83 Comm | 0.0060968 | 0.0060968 | 0.0060968 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007029 | | | 0.92 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9852 ave 9852 max 9852 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: 458784 ave 458784 max 458784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458784 Ave neighs/atom = 132.138 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.565 | 6.565 | 6.565 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -15388.11 0 -15388.11 -5546.2359 38208.622 52 0 -15388.274 0 -15388.274 -918.32342 38109.33 Loop time of 0.03461 on 1 procs for 2 steps with 3472 atoms 115.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15388.1102791 -15388.258811 -15388.2737508 Force two-norm initial, final = 177.351 11.4462 Force max component initial, final = 136.273 10.2063 Final line search alpha, max atom move = 2.14409e-05 0.000218831 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033238 | 0.033238 | 0.033238 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001117 | | | 3.23 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9844 ave 9844 max 9844 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: 458816 ave 458816 max 458816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458816 Ave neighs/atom = 132.147 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.702 | 6.702 | 6.702 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15388.274 0 -15388.274 -918.32342 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9844 ave 9844 max 9844 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: 458864 ave 458864 max 458864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458864 Ave neighs/atom = 132.161 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) = 6.702 | 6.702 | 6.702 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 -15388.274 -15388.274 42.468008 104.18952 8.6128203 -918.32342 -918.32342 -216.47033 -2967.12 428.62011 2.2507054 1640.4787 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9844 ave 9844 max 9844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229432 ave 229432 max 229432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 458864 ave 458864 max 458864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458864 Ave neighs/atom = 132.161 Neighbor list builds = 0 Dangerous builds = 0 3472 -15388.2737507943 eV 2.25070539965605 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00