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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -54.1318 0) to (27.0645 54.1318 2.86883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.95324 3.95324 2.86883 Created 357 atoms create_atoms CPU = 0.000253916 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.95324 3.95324 2.86883 Created 357 atoms create_atoms CPU = 0.000121117 secs 357 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 21 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 710 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.406 | 5.406 | 5.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2857.9616 0 -2857.9616 20775.116 118 0 -2922.1158 0 -2922.1158 -41.178554 Loop time of 1.30616 on 1 procs for 118 steps with 710 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2857.96158464 -2922.11285565 -2922.11577399 Force two-norm initial, final = 94.5412 0.22813 Force max component initial, final = 35.6949 0.0325624 Final line search alpha, max atom move = 1 0.0325624 Iterations, force evaluations = 118 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2711 | 1.2711 | 1.2711 | 0.0 | 97.32 Neigh | 0.011416 | 0.011416 | 0.011416 | 0.0 | 0.87 Comm | 0.018146 | 0.018146 | 0.018146 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005488 | | | 0.42 Nlocal: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11910 ave 11910 max 11910 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: 274662 ave 274662 max 274662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274662 Ave neighs/atom = 386.848 Neighbor list builds = 2 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 : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.407 | 5.407 | 5.407 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118 0 -2922.1158 0 -2922.1158 -41.178554 8405.9647 135 0 -2922.9167 0 -2922.9167 10968.49 8349.8299 Loop time of 0.112808 on 1 procs for 17 steps with 710 atoms 106.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2922.11577399 -2922.9162356 -2922.91673835 Force two-norm initial, final = 82.656 1.57146 Force max component initial, final = 78.0691 1.00184 Final line search alpha, max atom move = 0.000587271 0.00058835 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10814 | 0.10814 | 0.10814 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003398 | | | 3.01 Nlocal: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11910 ave 11910 max 11910 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: 275206 ave 275206 max 275206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275206 Ave neighs/atom = 387.614 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.544 | 5.544 | 5.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2922.9167 0 -2922.9167 10968.49 Loop time of 9.53674e-07 on 1 procs for 0 steps with 710 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: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11833 ave 11833 max 11833 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: 274756 ave 274756 max 274756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274756 Ave neighs/atom = 386.98 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) = 5.544 | 5.544 | 5.544 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 -2922.9167 -2922.9167 27.331884 108.2637 2.8217933 10968.49 10968.49 194.13325 32549.753 161.58512 2.3559253 283.10046 Loop time of 9.53674e-07 on 1 procs for 0 steps with 710 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: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11833 ave 11833 max 11833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137378 ave 137378 max 137378 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274756 ave 274756 max 274756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274756 Ave neighs/atom = 386.98 Neighbor list builds = 0 Dangerous builds = 0 710 -2922.91673835458 eV 2.35592529066586 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01