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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -36.6283 0) to (8.63254 36.6283 4.984) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75503 6.10413 4.984 Created 152 atoms create_atoms CPU = 0.000257015 secs 152 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75503 6.10413 4.984 Created 152 atoms create_atoms CPU = 0.000136137 secs 152 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 3 24 2 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 288 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 3 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.45 | 4.45 | 4.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1284.1215 0 -1284.1215 66.256086 1 0 -1284.1223 0 -1284.1223 69.493701 Loop time of 0.00214195 on 1 procs for 1 steps with 288 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1284.12148046 -1284.12148046 -1284.12225932 Force two-norm initial, final = 0.161174 0.0532199 Force max component initial, final = 0.0399094 0.00771023 Final line search alpha, max atom move = 1 0.00771023 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.695e-05 | | | 1.73 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2832 ave 2832 max 2832 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: 24928 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 86.5556 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.45 | 4.45 | 4.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -1284.1223 0 -1284.1223 69.493701 3151.8351 2 0 -1284.1223 0 -1284.1223 142.68207 3151.712 Loop time of 0.00229597 on 1 procs for 1 steps with 288 atoms 435.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1284.12225932 -1284.12225932 -1284.12226298 Force two-norm initial, final = 0.252228 0.0533722 Force max component initial, final = 0.174337 0.00770206 Final line search alpha, max atom move = 0.00573601 4.41791e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021 | 0.0021 | 0.0021 | 0.0 | 91.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001221 | | | 5.32 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2832 ave 2832 max 2832 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: 24928 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 86.5556 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 3 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1284.1223 0 -1284.1223 142.68207 Loop time of 9.53674e-07 on 1 procs for 0 steps with 288 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2832 ave 2832 max 2832 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: 24928 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 86.5556 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) = 4.588 | 4.588 | 4.588 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 -1284.1223 -1284.1223 8.6323733 73.256595 4.983903 142.68207 142.68207 1.6830488 424.6801 1.6830488 2.4909803 99.358279 Loop time of 1.19209e-06 on 1 procs for 0 steps with 288 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2832 ave 2832 max 2832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12464 ave 12464 max 12464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24928 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 86.5556 Neighbor list builds = 0 Dangerous builds = 0 288 -1284.12226297854 eV 2.49098032533905 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00