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 = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -68.8923 0) to (68.8883 68.8923 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7011 5.7011 4.04526 Created 1161 atoms create_atoms CPU = 0.00032115 secs 1161 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7011 5.7011 4.04526 Created 1161 atoms create_atoms CPU = 0.000200033 secs 1161 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 17 33 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2291 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 17 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.084 | 6.084 | 6.084 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7781.1235 0 -7781.1235 -2024.8387 270 0 -7797.5321 0 -7797.5321 -5808.1856 Loop time of 4.50892 on 1 procs for 270 steps with 2291 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 = -7781.1235099 -7797.53214054 -7797.53214054 Force two-norm initial, final = 12.3417 1.30228e-05 Force max component initial, final = 3.30532 2.05716e-06 Final line search alpha, max atom move = 1 2.05716e-06 Iterations, force evaluations = 270 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.416 | 4.416 | 4.416 | 0.0 | 97.94 Neigh | 0.02694 | 0.02694 | 0.02694 | 0.0 | 0.60 Comm | 0.040512 | 0.040512 | 0.040512 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02551 | | | 0.57 Nlocal: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13700 ave 13700 max 13700 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: 323210 ave 323210 max 323210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323210 Ave neighs/atom = 141.078 Neighbor list builds = 3 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 : 270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.084 | 6.084 | 6.084 Mbytes Step Temp E_pair E_mol TotEng Press Volume 270 0 -7797.5321 0 -7797.5321 -5808.1856 38396.598 1270 0 -7797.898 0 -7797.898 -1528.1065 38188.203 Loop time of 17.428 on 1 procs for 1000 steps with 2291 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7797.53214054 -7797.89795501 -7797.89795517 Force two-norm initial, final = 166.318 0.0595574 Force max component initial, final = 139.389 0.0394947 Final line search alpha, max atom move = 0.161396 0.00637431 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.777 | 16.777 | 16.777 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14224 | 0.14224 | 0.14224 | 0.0 | 0.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5085 | | | 2.92 Nlocal: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13709 ave 13709 max 13709 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: 322972 ave 322972 max 322972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322972 Ave neighs/atom = 140.974 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 17 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7797.898 0 -7797.898 -1528.1065 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2291 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: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13709 ave 13709 max 13709 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: 323596 ave 323596 max 323596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323596 Ave neighs/atom = 141.247 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) = 6.222 | 6.222 | 6.222 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 -7797.898 -7797.898 68.835946 137.78467 4.0263638 -1528.1065 -1528.1065 -1.331241 -4581.339 -1.6492511 2.4465694 701.13297 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2291 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 | | 2.146e-06 | | |100.00 Nlocal: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13709 ave 13709 max 13709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161798 ave 161798 max 161798 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323596 ave 323596 max 323596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323596 Ave neighs/atom = 141.247 Neighbor list builds = 0 Dangerous builds = 0 2291 -7797.8979551688 eV 2.44656939273539 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22