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 = 2.57518 2.57518 2.57518 Created orthogonal box = (0 -45.4894 0) to (26.2618 45.4894 4.46035) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04028 4.08215 4.46035 Created 1249 atoms create_atoms CPU = 0.000568151 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04028 4.08215 4.46035 Created 1249 atoms create_atoms CPU = 0.000462055 secs 1249 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 10 32 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 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2476 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 10 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 6.54 | 6.54 | 6.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -482312.98 0 -482312.98 -1721262.2 313 0 -6.3067689e+09 0 -6.3067689e+09 3.2304098e+09 Loop time of 404.162 on 1 procs for 313 steps with 2476 atoms 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -482312.977594 -6306766078.83 -6306768895.1 Force two-norm initial, final = 4037.08 2.0835e+06 Force max component initial, final = 430.991 191822 Final line search alpha, max atom move = 1.75083e-07 0.0335848 Iterations, force evaluations = 313 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 403.93 | 403.93 | 403.93 | 0.0 | 99.94 Neigh | 0.16449 | 0.16449 | 0.16449 | 0.0 | 0.04 Comm | 0.043982 | 0.043982 | 0.043982 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02812 | | | 0.01 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12530 ave 12530 max 12530 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: 484002 ave 484002 max 484002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484002 Ave neighs/atom = 195.477 Neighbor list builds = 12 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 : 313 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 313 0 -6.3067689e+09 0 -6.3067689e+09 3.2304098e+09 10656.952 314 0 -6.3067733e+09 0 -6.3067733e+09 9.8351808e+08 10659.863 Loop time of 2.94588 on 1 procs for 1 steps with 2476 atoms 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6306768895.1 -6306768895.1 -6306773346.8 Force two-norm initial, final = 4.13914e+07 1.40671e+07 Force max component initial, final = 3.91794e+07 1.2937e+07 Final line search alpha, max atom move = 2.55236e-11 0.000330198 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9452 | 2.9452 | 2.9452 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005331 | | | 0.02 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12673 ave 12673 max 12673 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: 483610 ave 483610 max 483610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483610 Ave neighs/atom = 195.319 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 10 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 6.683 | 6.683 | 6.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6.3067733e+09 0 -6.3067733e+09 9.8351808e+08 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12671 ave 12671 max 12671 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: 483564 ave 483564 max 483564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483564 Ave neighs/atom = 195.3 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 -6.3067733e+09 -6.3067733e+09 26.267175 90.978721 4.4606531 9.8351808e+08 9.8351808e+08 -6.8042613e+08 1.6864221e+09 1.9445583e+09 4.5269203e-08 1753.2676 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12671 ave 12671 max 12671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241782 ave 241782 max 241782 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483564 ave 483564 max 483564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483564 Ave neighs/atom = 195.3 Neighbor list builds = 0 Dangerous builds = 0 2476 -6306773403.00231 eV 4.52692029702418e-08 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:06:50