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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -42.0351 0) to (29.7207 42.0351 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.50314 5.73156 5.17371 Created 532 atoms create_atoms CPU = 0.00037694 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.50314 5.73156 5.17371 Created 532 atoms create_atoms CPU = 0.000258923 secs 532 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 23 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1044 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.018 | 5.018 | 5.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4133.7348 0 -4133.7348 2488.7278 740 0 -4234.6173 0 -4234.6173 -81342.706 Loop time of 4.87015 on 1 procs for 740 steps with 1044 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4133.73482961 -4234.61440118 -4234.61730641 Force two-norm initial, final = 34.6452 0.219678 Force max component initial, final = 11.5507 0.0708232 Final line search alpha, max atom move = 0.671835 0.0475815 Iterations, force evaluations = 740 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7277 | 4.7277 | 4.7277 | 0.0 | 97.08 Neigh | 0.047636 | 0.047636 | 0.047636 | 0.0 | 0.98 Comm | 0.058295 | 0.058295 | 0.058295 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03647 | | | 0.75 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6238 ave 6238 max 6238 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: 159162 ave 159162 max 159162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159162 Ave neighs/atom = 152.454 Neighbor list builds = 11 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 : 740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.019 | 5.019 | 5.019 Mbytes Step Temp E_pair E_mol TotEng Press Volume 740 0 -4234.6173 0 -4234.6173 -81342.706 12927.15 784 0 -4263.7423 0 -4263.7423 4086.6952 12177.899 Loop time of 0.141735 on 1 procs for 44 steps with 1044 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4234.61730641 -4263.7414607 -4263.74229039 Force two-norm initial, final = 1164.33 3.51127 Force max component initial, final = 962 2.08427 Final line search alpha, max atom move = 0.000197764 0.000412194 Iterations, force evaluations = 44 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13476 | 0.13476 | 0.13476 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005471 | | | 3.86 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6203 ave 6203 max 6203 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: 159488 ave 159488 max 159488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159488 Ave neighs/atom = 152.766 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.16 | 5.16 | 5.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4263.7423 0 -4263.7423 4086.6952 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6690 ave 6690 max 6690 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: 171208 ave 171208 max 171208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171208 Ave neighs/atom = 163.992 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) = 5.16 | 5.16 | 5.16 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 -4263.7423 -4263.7423 29.253181 84.070141 4.9517362 4086.6952 4086.6952 -79.413494 12601.95 -262.45115 2.2268136 3480.5521 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6690 ave 6690 max 6690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85604 ave 85604 max 85604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171208 ave 171208 max 171208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171208 Ave neighs/atom = 163.992 Neighbor list builds = 0 Dangerous builds = 0 1044 -4263.74229038841 eV 2.2268136103785 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05