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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -41.845 0) to (20.9207 41.845 3.58787) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92252 4.92252 3.58787 Created 274 atoms create_atoms CPU = 0.000168085 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92252 4.92252 3.58787 Created 274 atoms create_atoms CPU = 6.69956e-05 secs 274 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 6 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 8.29999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 4.915 | 4.915 | 4.915 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1870.9888 0 -1870.9888 17830.396 46 0 -1893.4069 0 -1893.4069 -1351.8231 Loop time of 0.519292 on 1 procs for 46 steps with 540 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1870.98879715 -1893.4054149 -1893.40689979 Force two-norm initial, final = 29.3184 0.125262 Force max component initial, final = 9.93083 0.0376601 Final line search alpha, max atom move = 1 0.0376601 Iterations, force evaluations = 46 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51276 | 0.51276 | 0.51276 | 0.0 | 98.74 Neigh | 0.0025392 | 0.0025392 | 0.0025392 | 0.0 | 0.49 Comm | 0.0027051 | 0.0027051 | 0.0027051 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001286 | | | 0.25 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5794 ave 5794 max 5794 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: 107660 ave 107660 max 107660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107660 Ave neighs/atom = 199.37 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.915 | 4.915 | 4.915 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -1893.4069 0 -1893.4069 -1351.8231 6281.8295 49 0 -1893.4175 0 -1893.4175 81.498502 6275.4152 Loop time of 0.0259209 on 1 procs for 3 steps with 540 atoms 115.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1893.40689979 -1893.41722936 -1893.41750253 Force two-norm initial, final = 11.7202 1.41724 Force max component initial, final = 11.5609 1.3651 Final line search alpha, max atom move = 0.000570084 0.000778222 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025414 | 0.025414 | 0.025414 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003572 | | | 1.38 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5808 ave 5808 max 5808 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: 107636 ave 107636 max 107636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107636 Ave neighs/atom = 199.326 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 5.053 | 5.053 | 5.053 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1893.4175 0 -1893.4175 81.498502 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5808 ave 5808 max 5808 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: 107652 ave 107652 max 107652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107652 Ave neighs/atom = 199.356 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) = 5.053 | 5.053 | 5.053 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 -1893.4175 -1893.4175 20.880371 83.689959 3.5911282 81.498502 81.498502 90.273687 -194.61835 348.84017 2.3078562 263.23762 Loop time of 1.90735e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53826 ave 53826 max 53826 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107652 ave 107652 max 107652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107652 Ave neighs/atom = 199.356 Neighbor list builds = 0 Dangerous builds = 0 540 -1893.41750252887 eV 2.30785618639247 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00