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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -44.6032 0) to (14.8665 44.6032 3.60566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.37251 4.37251 3.60566 Created 206 atoms create_atoms CPU = 0.000141144 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.37251 4.37251 3.60566 Created 206 atoms create_atoms CPU = 4.88758e-05 secs 206 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 4 24 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 404 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 4 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.49 | 4.49 | 4.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1612.0825 0 -1612.0825 149904.57 60 0 -1683.0783 0 -1683.0783 -3578.7073 Loop time of 0.175851 on 1 procs for 60 steps with 404 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1612.08248096 -1683.07696762 -1683.07831614 Force two-norm initial, final = 472.293 0.116189 Force max component initial, final = 148.932 0.0331315 Final line search alpha, max atom move = 1 0.0331315 Iterations, force evaluations = 60 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1696 | 0.1696 | 0.1696 | 0.0 | 96.44 Neigh | 0.001961 | 0.001961 | 0.001961 | 0.0 | 1.12 Comm | 0.0028965 | 0.0028965 | 0.0028965 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001398 | | | 0.80 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 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: 67936 ave 67936 max 67936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67936 Ave neighs/atom = 168.158 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.49 | 4.49 | 4.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -1683.0783 0 -1683.0783 -3578.7073 4781.7943 65 0 -1683.1036 0 -1683.1036 -569.03912 4769.589 Loop time of 0.0119469 on 1 procs for 5 steps with 404 atoms 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1683.07831614 -1683.10331068 -1683.10364744 Force two-norm initial, final = 14.6641 1.35655 Force max component initial, final = 13.7749 1.31215 Final line search alpha, max atom move = 0.000687052 0.000901517 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011253 | 0.011253 | 0.011253 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005224 | | | 4.37 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4386 ave 4386 max 4386 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: 68464 ave 68464 max 68464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68464 Ave neighs/atom = 169.465 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 4 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.628 | 4.628 | 4.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1683.1036 0 -1683.1036 -569.03912 Loop time of 1.19209e-06 on 1 procs for 0 steps with 404 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 | | 1.192e-06 | | |100.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4386 ave 4386 max 4386 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: 68776 ave 68776 max 68776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68776 Ave neighs/atom = 170.238 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) = 4.628 | 4.628 | 4.628 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 -1683.1036 -1683.1036 14.804549 89.206402 3.6115177 -569.03912 -569.03912 98.324062 -2246.9289 441.48748 2.3508567 211.88458 Loop time of 2.14577e-06 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4386 ave 4386 max 4386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34388 ave 34388 max 34388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68776 ave 68776 max 68776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68776 Ave neighs/atom = 170.238 Neighbor list builds = 0 Dangerous builds = 0 404 -1683.10364744014 eV 2.35085667828132 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00