LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -60.0933 0) to (34.6931 60.0933 5.44031) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11865 4.59706 5.44031 Created 733 atoms create_atoms CPU = 0.00131297 secs 733 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11865 4.59706 5.44031 Created 734 atoms create_atoms CPU = 0.00116205 secs 734 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 7 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1463 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 7 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 7.159 | 7.159 | 7.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9495.2535 0 -9495.2535 54254.589 513 0 -9912.9961 0 -9912.9961 3340.3735 Loop time of 30.2036 on 1 procs for 513 steps with 1463 atoms 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9495.25354165 -9912.98700164 -9912.99613769 Force two-norm initial, final = 445.17 0.572626 Force max component initial, final = 117.637 0.181183 Final line search alpha, max atom move = 0.281772 0.0510521 Iterations, force evaluations = 513 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.534 | 29.534 | 29.534 | 0.0 | 97.78 Neigh | 0.35417 | 0.35417 | 0.35417 | 0.0 | 1.17 Comm | 0.22108 | 0.22108 | 0.22108 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09415 | | | 0.31 Nlocal: 1463 ave 1463 max 1463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13758 ave 13758 max 13758 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: 602286 ave 602286 max 602286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602286 Ave neighs/atom = 411.679 Neighbor list builds = 15 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.161 | 7.161 | 7.161 Mbytes Step Temp E_pair E_mol TotEng Press Volume 513 0 -9912.9961 0 -9912.9961 3340.3735 22684.132 529 0 -9922.7351 0 -9922.7351 -17409.093 22836.535 Loop time of 0.429274 on 1 procs for 16 steps with 1463 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9912.99613769 -9922.73293377 -9922.73512853 Force two-norm initial, final = 1240.92 20.6378 Force max component initial, final = 1181.88 15.8458 Final line search alpha, max atom move = 0.00137064 0.0217188 Iterations, force evaluations = 16 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42046 | 0.42046 | 0.42046 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020919 | 0.0020919 | 0.0020919 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006718 | | | 1.57 Nlocal: 1463 ave 1463 max 1463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13764 ave 13764 max 13764 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: 602138 ave 602138 max 602138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602138 Ave neighs/atom = 411.578 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 7.298 | 7.298 | 7.298 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9922.7351 0 -9922.7351 -17409.093 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1463 atoms 157.3% 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: 1463 ave 1463 max 1463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13747 ave 13747 max 13747 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: 600408 ave 600408 max 600408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600408 Ave neighs/atom = 410.395 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) = 7.298 | 7.298 | 7.298 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 -9922.7351 -9922.7351 34.425704 120.1866 5.5193933 -17409.093 -17409.093 -871.38586 -50228.018 -1127.8755 2.5579384 8528.8331 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1463 atoms 157.3% 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: 1463 ave 1463 max 1463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13747 ave 13747 max 13747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300204 ave 300204 max 300204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 600408 ave 600408 max 600408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600408 Ave neighs/atom = 410.395 Neighbor list builds = 0 Dangerous builds = 0 1463 -9922.73512853291 eV 2.55793840678772 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31