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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -32.4336 0) to (14.0429 32.4336 4.96492) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68097 4.05384 4.96492 Created 204 atoms create_atoms CPU = 0.000227928 secs 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68097 4.05384 4.96492 Created 204 atoms create_atoms CPU = 8.89301e-05 secs 204 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 17 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 384 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 17 2 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) = 4.483 | 4.483 | 4.483 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1639.8325 0 -1639.8325 1091.7245 8 0 -1640.7061 0 -1640.7061 678.76836 Loop time of 0.0229321 on 1 procs for 8 steps with 384 atoms 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1639.83248093 -1640.70516558 -1640.70611171 Force two-norm initial, final = 3.69463 0.056728 Force max component initial, final = 0.690563 0.00616396 Final line search alpha, max atom move = 1 0.00616396 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022385 | 0.022385 | 0.022385 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000185 | | | 0.81 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 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: 64032 ave 64032 max 64032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64032 Ave neighs/atom = 166.75 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 : 8 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.483 | 4.483 | 4.483 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8 0 -1640.7061 0 -1640.7061 678.76836 4522.6759 10 0 -1640.7155 0 -1640.7155 870.60745 4522.165 Loop time of 0.00571704 on 1 procs for 2 steps with 384 atoms 174.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1640.70611171 -1640.714532 -1640.71547526 Force two-norm initial, final = 10.9415 0.698129 Force max component initial, final = 9.11827 0.612943 Final line search alpha, max atom move = 0.00032246 0.00019765 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.005404 | 0.005404 | 0.005404 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002215 | | | 3.87 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3674 ave 3674 max 3674 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: 64288 ave 64288 max 64288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64288 Ave neighs/atom = 167.417 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 17 2 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) = 4.62 | 4.62 | 4.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1640.7155 0 -1640.7155 870.60745 Loop time of 1.90735e-06 on 1 procs for 0 steps with 384 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 | | 1.907e-06 | | |100.00 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3674 ave 3674 max 3674 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: 64288 ave 64288 max 64288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64288 Ave neighs/atom = 167.417 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) = 4.62 | 4.62 | 4.62 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 -1640.7155 -1640.7155 14.05893 64.867225 4.9587111 870.60745 870.60745 -116.5986 2945.3113 -216.89036 2.4387144 145.32913 Loop time of 1.90735e-06 on 1 procs for 0 steps with 384 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 | | 1.907e-06 | | |100.00 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3674 ave 3674 max 3674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32144 ave 32144 max 32144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64288 ave 64288 max 64288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64288 Ave neighs/atom = 167.417 Neighbor list builds = 0 Dangerous builds = 0 384 -1640.71547526419 eV 2.43871439208407 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00