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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -57.6162 0) to (35.2804 57.6162 8.96122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69038 5.57541 5.97415 Created 1492 atoms create_atoms CPU = 0.000638962 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69038 5.57541 5.97415 Created 1492 atoms create_atoms CPU = 0.000534058 secs 1492 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 = 9 28 3 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 38 atoms, new total = 2946 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 = 9 28 3 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) = 7.04 | 7.04 | 7.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11355.745 0 -11355.745 2155.7641 689 0 -11586.237 0 -11586.237 -70112.394 Loop time of 19.6456 on 1 procs for 689 steps with 2946 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 = -11355.7449378 -11586.2260269 -11586.2373283 Force two-norm initial, final = 61.3367 0.313438 Force max component initial, final = 11.3224 0.0439245 Final line search alpha, max atom move = 0.68409 0.0300483 Iterations, force evaluations = 689 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.151 | 19.151 | 19.151 | 0.0 | 97.48 Neigh | 0.30734 | 0.30734 | 0.30734 | 0.0 | 1.56 Comm | 0.098563 | 0.098563 | 0.098563 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08872 | | | 0.45 Nlocal: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11578 ave 11578 max 11578 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: 591212 ave 591212 max 591212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591212 Ave neighs/atom = 200.683 Neighbor list builds = 20 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 : 689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes Step Temp E_pair E_mol TotEng Press Volume 689 0 -11586.237 0 -11586.237 -70112.394 36431.341 746 0 -11647.832 0 -11647.832 -19786.307 35236.42 Loop time of 1.00385 on 1 procs for 57 steps with 2946 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11586.2373283 -11647.8210149 -11647.8324112 Force two-norm initial, final = 2516.19 10.5985 Force max component initial, final = 2496.34 9.03123 Final line search alpha, max atom move = 3.75051e-05 0.000338717 Iterations, force evaluations = 57 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96379 | 0.96379 | 0.96379 | 0.0 | 96.01 Neigh | 0.016239 | 0.016239 | 0.016239 | 0.0 | 1.62 Comm | 0.0044136 | 0.0044136 | 0.0044136 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0194 | | | 1.93 Nlocal: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11734 ave 11734 max 11734 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: 615486 ave 615486 max 615486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615486 Ave neighs/atom = 208.923 Neighbor list builds = 1 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 8 28 3 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) = 7.558 | 7.558 | 7.558 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11647.832 0 -11647.832 -19786.307 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2946 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: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11647 ave 11647 max 11647 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: 624928 ave 624928 max 624928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624928 Ave neighs/atom = 212.128 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) = 7.558 | 7.558 | 7.558 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 -11647.832 -11647.832 33.522591 115.23249 9.1217726 -19786.307 -19786.307 -390.18436 -58802.255 -166.48059 2.2748227 5516.778 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2946 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: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11647 ave 11647 max 11647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312464 ave 312464 max 312464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 624928 ave 624928 max 624928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624928 Ave neighs/atom = 212.128 Neighbor list builds = 0 Dangerous builds = 0 2946 -11647.8324111837 eV 2.27482274266967 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20