LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63366 3.63366 3.63366 Created orthogonal box = (0 -46.2526 0) to (32.703 46.2526 5.13877) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0561 6.28072 5.13877 Created 650 atoms create_atoms CPU = 0.00100398 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0561 6.28072 5.13877 Created 650 atoms create_atoms CPU = 0.000870943 secs 650 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 12 33 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 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1284 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.639 | 4.639 | 4.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5222.7248 0 -5222.7248 3116.1851 121 0 -5256.6888 0 -5256.6888 -8364.5551 Loop time of 31.5605 on 1 procs for 121 steps with 1284 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 = -5222.72480847 -5256.68381497 -5256.68884644 Force two-norm initial, final = 30.807 0.203655 Force max component initial, final = 8.76997 0.0362363 Final line search alpha, max atom move = 1 0.0362363 Iterations, force evaluations = 121 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.54 | 31.54 | 31.54 | 0.0 | 99.93 Neigh | 0.0060673 | 0.0060673 | 0.0060673 | 0.0 | 0.02 Comm | 0.0072689 | 0.0072689 | 0.0072689 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007614 | | | 0.02 Nlocal: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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: 72628 ave 72628 max 72628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72628 Ave neighs/atom = 56.5639 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.639 | 4.639 | 4.639 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121 0 -5256.6888 0 -5256.6888 -8364.5551 15545.788 124 0 -5256.7723 0 -5256.7723 -4352.5348 15500.801 Loop time of 0.705932 on 1 procs for 3 steps with 1284 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 = -5256.68884644 -5256.77014739 -5256.77229353 Force two-norm initial, final = 71.069 1.49215 Force max component initial, final = 60.9464 1.16484 Final line search alpha, max atom move = 0.000163184 0.000190083 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70526 | 0.70526 | 0.70526 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005276 | | | 0.07 Nlocal: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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: 72400 ave 72400 max 72400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72400 Ave neighs/atom = 56.3863 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 12 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.777 | 4.777 | 4.777 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5256.7723 0 -5256.7723 -4352.5348 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1284 atoms 157.3% 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: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4556 ave 4556 max 4556 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: 72724 ave 72724 max 72724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72724 Ave neighs/atom = 56.6386 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) = 4.777 | 4.777 | 4.777 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 -5256.7723 -5256.7723 32.626555 92.505203 5.1359024 -4352.5348 -4352.5348 -120.11734 -12843.834 -93.653311 2.3861037 508.63716 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1284 atoms 157.3% 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: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4556 ave 4556 max 4556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36362 ave 36362 max 36362 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72724 ave 72724 max 72724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72724 Ave neighs/atom = 56.6386 Neighbor list builds = 0 Dangerous builds = 0 1284 -3285.53052832564 eV 2.38610365092097 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32