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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -54.5883 0) to (38.5972 54.5883 5.11233) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0943 5.26694 5.11233 Created 916 atoms create_atoms CPU = 0.00066185 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0943 5.26694 5.11233 Created 916 atoms create_atoms CPU = 0.000502825 secs 916 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 10 26 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 8.46629 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 10 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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 | 6 | 6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6361.0797 0 -6361.0797 754.18734 24 0 -6387.632 0 -6387.632 -5014.3691 Loop time of 0.379471 on 1 procs for 24 steps with 1808 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6361.07965383 -6387.62791066 -6387.63198119 Force two-norm initial, final = 30.1596 0.200765 Force max component initial, final = 6.24519 0.0280994 Final line search alpha, max atom move = 1 0.0280994 Iterations, force evaluations = 24 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37387 | 0.37387 | 0.37387 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034616 | 0.0034616 | 0.0034616 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002142 | | | 0.56 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10926 ave 10926 max 10926 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: 360320 ave 360320 max 360320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360320 Ave neighs/atom = 199.292 Neighbor list builds = 0 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 | 6 | 6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -6387.632 0 -6387.632 -5014.3691 21542.899 27 0 -6387.756 0 -6387.756 -408.63237 21471.195 Loop time of 0.046361 on 1 procs for 3 steps with 1808 atoms 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6387.63198119 -6387.75094133 -6387.75596796 Force two-norm initial, final = 96.1354 5.6442 Force max component initial, final = 84.9689 5.46402 Final line search alpha, max atom move = 6.47236e-05 0.000353651 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045001 | 0.045001 | 0.045001 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001034 | | | 2.23 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10926 ave 10926 max 10926 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: 367784 ave 367784 max 367784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367784 Ave neighs/atom = 203.42 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 10 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 6.137 | 6.137 | 6.137 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6387.756 0 -6387.756 -408.63237 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10926 ave 10926 max 10926 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: 375040 ave 375040 max 375040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375040 Ave neighs/atom = 207.434 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) = 6.137 | 6.137 | 6.137 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 -6387.756 -6387.756 38.569155 109.17663 5.0990163 -408.63237 -408.63237 407.42773 -1737.2591 103.93428 2.4024057 591.05214 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10926 ave 10926 max 10926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187520 ave 187520 max 187520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375040 ave 375040 max 375040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375040 Ave neighs/atom = 207.434 Neighbor list builds = 0 Dangerous builds = 0 1808 -6387.75596795821 eV 2.40240570002556 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00