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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -57.7998 0) to (33.3691 57.7998 4.9929) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.48241 4.60075 4.9929 Created 806 atoms create_atoms CPU = 0.00110197 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.48241 4.60075 4.9929 Created 806 atoms create_atoms CPU = 0.000977039 secs 806 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 27 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1604 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.347 | 6.347 | 6.347 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6031.4648 0 -6031.4648 25160.692 272 0 -6208.4079 0 -6208.4079 9068.1265 Loop time of 6.20633 on 1 procs for 272 steps with 1604 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6031.46477403 -6208.40248866 -6208.40793696 Force two-norm initial, final = 167.507 0.337722 Force max component initial, final = 43.5377 0.0410011 Final line search alpha, max atom move = 0.738629 0.0302846 Iterations, force evaluations = 272 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0412 | 6.0412 | 6.0412 | 0.0 | 97.34 Neigh | 0.086913 | 0.086913 | 0.086913 | 0.0 | 1.40 Comm | 0.050015 | 0.050015 | 0.050015 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02819 | | | 0.45 Nlocal: 1604 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10856 ave 10856 max 10856 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: 362478 ave 362478 max 362478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362478 Ave neighs/atom = 225.984 Neighbor list builds = 6 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 : 272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.347 | 6.347 | 6.347 Mbytes Step Temp E_pair E_mol TotEng Press Volume 272 0 -6208.4079 0 -6208.4079 9068.1265 19259.88 287 0 -6212.1308 0 -6212.1308 -4561.3197 19441.294 Loop time of 0.205699 on 1 procs for 15 steps with 1604 atoms 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6208.40793696 -6212.12978695 -6212.13079679 Force two-norm initial, final = 516.196 2.11495 Force max component initial, final = 512.326 1.00952 Final line search alpha, max atom move = 0.000142297 0.000143652 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19855 | 0.19855 | 0.19855 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005674 | | | 2.76 Nlocal: 1604 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10898 ave 10898 max 10898 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: 362442 ave 362442 max 362442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362442 Ave neighs/atom = 225.961 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.101 | 6.101 | 6.101 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6212.1308 0 -6212.1308 -4561.3197 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1604 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: 1604 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10593 ave 10593 max 10593 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: 359302 ave 359302 max 359302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359302 Ave neighs/atom = 224.004 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) = 6.101 | 6.101 | 6.101 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 -6212.1308 -6212.1308 33.214923 115.59968 5.0633188 -4561.3197 -4561.3197 81.428278 -13849.756 84.368866 2.3756694 4467.8017 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1604 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: 1604 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10593 ave 10593 max 10593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179651 ave 179651 max 179651 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359302 ave 359302 max 359302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359302 Ave neighs/atom = 224.004 Neighbor list builds = 0 Dangerous builds = 0 1604 -6212.130796786 eV 2.37566940624141 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06