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 = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -59.9672 0) to (59.9631 59.9672 4.06121) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5012 5.5012 4.06121 Created 873 atoms create_atoms CPU = 0.000356197 secs 873 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5012 5.5012 4.06121 Created 873 atoms create_atoms CPU = 0.000221014 secs 873 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 13 25 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 1721 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 13 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 6.001 | 6.001 | 6.001 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4577.7559 0 -4577.7559 639.44988 571 0 -4617.8465 0 -4617.8465 -6064.5822 Loop time of 10.9157 on 1 procs for 571 steps with 1721 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4577.75585822 -4617.84652319 -4617.84652319 Force two-norm initial, final = 26.8553 3.13267e-05 Force max component initial, final = 5.45255 4.51885e-06 Final line search alpha, max atom move = 1 4.51885e-06 Iterations, force evaluations = 571 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.754 | 10.754 | 10.754 | 0.0 | 98.52 Neigh | 0.010501 | 0.010501 | 0.010501 | 0.0 | 0.10 Comm | 0.10351 | 0.10351 | 0.10351 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04742 | | | 0.43 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 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: 383040 ave 383040 max 383040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383040 Ave neighs/atom = 222.568 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 : 571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.001 | 6.001 | 6.001 Mbytes Step Temp E_pair E_mol TotEng Press Volume 571 0 -4617.8465 0 -4617.8465 -6064.5822 29206.758 1571 0 -4618.0621 0 -4618.0621 -2237.6034 29053.548 Loop time of 19.6475 on 1 procs for 1000 steps with 1721 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4617.84652319 -4618.06214665 -4618.06214674 Force two-norm initial, final = 114.484 0.0256692 Force max component initial, final = 87.7134 0.0232719 Final line search alpha, max atom move = 0.0549161 0.001278 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.99 | 18.99 | 18.99 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15745 | 0.15745 | 0.15745 | 0.0 | 0.80 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4999 | | | 2.54 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 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: 384512 ave 384512 max 384512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384512 Ave neighs/atom = 223.424 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 13 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 6.139 | 6.139 | 6.139 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4618.0621 0 -4618.0621 -2237.6034 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14197 ave 14197 max 14197 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: 384796 ave 384796 max 384796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384796 Ave neighs/atom = 223.589 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) = 6.139 | 6.139 | 6.139 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 -4618.0621 -4618.0621 59.777596 119.93432 4.0524461 -2237.6034 -2237.6034 -1.2793711 -6711.4951 -0.035575965 2.5638378 884.96096 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14197 ave 14197 max 14197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192398 ave 192398 max 192398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384796 ave 384796 max 384796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384796 Ave neighs/atom = 223.589 Neighbor list builds = 0 Dangerous builds = 0 1721 -4618.06214674059 eV 2.56383777900679 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30