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 = 3.16669 3.16669 3.16669 Created orthogonal box = (0 -38.787 0) to (5.48486 38.787 4.47837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48486 5.17118 4.47837 Created 62 atoms create_atoms CPU = 0.000212908 secs 62 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48486 5.17118 4.47837 Created 62 atoms create_atoms CPU = 7.39098e-05 secs 62 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 2 24 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 120 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 2 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.396 | 4.396 | 4.396 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3.2059881 0 3.2059881 7442.872 32 0 1.9338857 0 1.9338857 5750.5616 Loop time of 1.23605 on 1 procs for 32 steps with 120 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 3.20598805335 1.93388745166 1.93388573123 Force two-norm initial, final = 3.91474 0.00362854 Force max component initial, final = 1.3582 0.000599991 Final line search alpha, max atom move = 1 0.000599991 Iterations, force evaluations = 32 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2351 | 1.2351 | 1.2351 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003395 | | | 0.03 Nlocal: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1616 ave 1616 max 1616 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: 7744 ave 7744 max 7744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7744 Ave neighs/atom = 64.5333 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.396 | 4.396 | 4.396 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 1.9338857 0 1.9338857 5750.5616 1905.469 40 0 1.9258207 0 1.9258207 2828.1505 1907.562 Loop time of 0.285546 on 1 procs for 8 steps with 120 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 1.93388573123 1.92582087235 1.92582074607 Force two-norm initial, final = 7.73429 0.0393454 Force max component initial, final = 7.72876 0.0284301 Final line search alpha, max atom move = 0.284791 0.00809666 Iterations, force evaluations = 8 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28502 | 0.28502 | 0.28502 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003884 | | | 0.14 Nlocal: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1616 ave 1616 max 1616 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: 7712 ave 7712 max 7712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7712 Ave neighs/atom = 64.2667 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 2 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.534 | 4.534 | 4.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1.9258207 0 1.9258207 2828.1505 Loop time of 9.53674e-07 on 1 procs for 0 steps with 120 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: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1616 ave 1616 max 1616 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: 7720 ave 7720 max 7720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7720 Ave neighs/atom = 64.3333 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) = 4.534 | 4.534 | 4.534 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 1.9258207 1.9258207 5.4792364 77.573992 4.487893 2828.1505 2828.1505 -23.854208 8528.7926 -20.487031 2.7085484 60.845971 Loop time of 9.53674e-07 on 1 procs for 0 steps with 120 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: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7720 ave 7720 max 7720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7720 Ave neighs/atom = 64.3333 Neighbor list builds = 0 Dangerous builds = 0 120 -823.319881537138 eV 2.7085484361473 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01