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 (4.96492 32.4336 7.02146) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.96492 4.05384 4.68097 Created 102 atoms create_atoms CPU = 0.000229836 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.96492 4.05384 4.68097 Created 102 atoms create_atoms CPU = 6.69956e-05 secs 102 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 = 2 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 12 atoms, new total = 192 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 = 2 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) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -821.75953 0 -821.75953 -156.28565 1 0 -821.75985 0 -821.75985 -157.24577 Loop time of 0.00227499 on 1 procs for 1 steps with 192 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 = -821.759529361 -821.759529361 -821.759849636 Force two-norm initial, final = 0.0917644 0.0292563 Force max component initial, final = 0.0264461 0.00822963 Final line search alpha, max atom move = 1 0.00822963 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021899 | 0.0021899 | 0.0021899 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 2.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.29e-05 | | | 1.45 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2768 ave 2768 max 2768 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: 32256 ave 32256 max 32256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32256 Ave neighs/atom = 168 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) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -821.75985 0 -821.75985 -157.24577 2261.338 2 0 -821.75985 0 -821.75985 -70.337584 2261.2277 Loop time of 0.00240898 on 1 procs for 1 steps with 192 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 = -821.759849636 -821.759849636 -821.759853196 Force two-norm initial, final = 0.202642 0.0330503 Force max component initial, final = 0.154902 0.0138467 Final line search alpha, max atom move = 0.0064557 8.93903e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022438 | 0.0022438 | 0.0022438 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001159 | | | 4.81 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2768 ave 2768 max 2768 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: 32256 ave 32256 max 32256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32256 Ave neighs/atom = 168 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 = 2 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) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -821.75985 0 -821.75985 -70.337584 Loop time of 9.53674e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2768 ave 2768 max 2768 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: 32256 ave 32256 max 32256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32256 Ave neighs/atom = 168 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) = 4.609 | 4.609 | 4.609 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 -821.75985 -821.75985 4.9648145 64.867225 7.0212745 -70.337584 -70.337584 9.8107874 -215.99232 -4.8312146 2.4823967 6.6969133e-05 Loop time of 1.19209e-06 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2768 ave 2768 max 2768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16128 ave 16128 max 16128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32256 ave 32256 max 32256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32256 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 192 -821.759853196206 eV 2.48239673117033 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00