LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -78.6887 0) to (39.3423 78.6887 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.27268 5.27268 3.99461 Created 778 atoms create_atoms CPU = 0.000286102 secs 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.27268 5.27268 3.99461 Created 778 atoms create_atoms CPU = 0.000140905 secs 778 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 11 42 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1542 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 11 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.531 | 5.531 | 5.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5036.7567 0 -5036.7567 1935.9534 127 0 -5054.2459 0 -5054.2459 -1189.0669 Loop time of 2.79279 on 1 procs for 127 steps with 1542 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5036.75665047 -5054.24590288 -5054.24590288 Force two-norm initial, final = 21.4223 0.00715929 Force max component initial, final = 5.17776 0.00109028 Final line search alpha, max atom move = 0.00012207 1.33091e-07 Iterations, force evaluations = 127 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7646 | 2.7646 | 2.7646 | 0.0 | 98.99 Neigh | 0.0037291 | 0.0037291 | 0.0037291 | 0.0 | 0.13 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008772 | | | 0.31 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10168 ave 10168 max 10168 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: 202932 ave 202932 max 202932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202932 Ave neighs/atom = 131.603 Neighbor list builds = 1 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 : 127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.531 | 5.531 | 5.531 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127 0 -5054.2459 0 -5054.2459 -1189.0669 24732.977 153 0 -5054.2622 0 -5054.2622 -456.80896 24687.17 Loop time of 0.800876 on 1 procs for 26 steps with 1542 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5054.24590288 -5054.26218675 -5054.26218675 Force two-norm initial, final = 20.7239 0.0386263 Force max component initial, final = 18.1137 0.029389 Final line search alpha, max atom move = 5.03799e-06 1.48061e-07 Iterations, force evaluations = 26 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78316 | 0.78316 | 0.78316 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040739 | 0.0040739 | 0.0040739 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01365 | | | 1.70 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10173 ave 10173 max 10173 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: 203500 ave 203500 max 203500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203500 Ave neighs/atom = 131.971 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 11 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.669 | 5.669 | 5.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5054.2622 0 -5054.2622 -456.80896 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10173 ave 10173 max 10173 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: 203536 ave 203536 max 203536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203536 Ave neighs/atom = 131.995 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.669 | 5.669 | 5.669 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 -5054.2622 -5054.2622 39.2756 157.37731 3.9939845 -456.80896 -456.80896 1.9040861 -1373.2444 0.91340506 2.5091934 625.80883 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10173 ave 10173 max 10173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101768 ave 101768 max 101768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203536 ave 203536 max 203536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203536 Ave neighs/atom = 131.995 Neighbor list builds = 0 Dangerous builds = 0 1542 -5054.26218675424 eV 2.50919343391206 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03