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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -31.4381 0) to (4.44558 31.4381 4.44558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44558 3.1435 4.44558 Created 42 atoms create_atoms CPU = 0.000164986 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44558 3.1435 4.44558 Created 42 atoms create_atoms CPU = 4.22001e-05 secs 42 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 1 13 1 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 80 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 1 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -535.49656 0 -535.49656 -287.33164 1 0 -535.49691 0 -535.49691 -288.68016 Loop time of 0.00144386 on 1 procs for 1 steps with 80 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 = -535.496560768 -535.496560768 -535.496905579 Force two-norm initial, final = 0.159113 0.0479522 Force max component initial, final = 0.0794467 0.0236887 Final line search alpha, max atom move = 1 0.0236887 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.956e-05 | | | 2.05 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 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: 22560 ave 22560 max 22560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22560 Ave neighs/atom = 282 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -535.49691 0 -535.49691 -288.68016 1242.636 2 0 -535.49692 0 -535.49692 3.1059365 1242.5107 Loop time of 0.00140786 on 1 procs for 1 steps with 80 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.496905579 -535.496905579 -535.496917123 Force two-norm initial, final = 0.318716 0.048095 Force max component initial, final = 0.222801 0.0235749 Final line search alpha, max atom move = 0.00448831 0.000105811 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 91.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.987e-05 | | | 5.67 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 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: 22560 ave 22560 max 22560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22560 Ave neighs/atom = 282 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 1 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.577 | 4.577 | 4.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -535.49692 0 -535.49692 3.1059365 Loop time of 0 on 1 procs for 0 steps with 80 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 | | 0 | | | 0.00 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 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: 22560 ave 22560 max 22560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22560 Ave neighs/atom = 282 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) = 4.577 | 4.577 | 4.577 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 -535.49692 -535.49692 4.4453566 62.876293 4.4453566 3.1059365 3.1059365 5.3017338 -1.2856581 5.3017338 2.7222215 5.5856735e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 atoms 104.9% 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11280 ave 11280 max 11280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22560 ave 22560 max 22560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22560 Ave neighs/atom = 282 Neighbor list builds = 0 Dangerous builds = 0 80 -535.496917123195 eV 2.7222214506961 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00