LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -57.0764 0) to (34.9503 57.0764 7.06102) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04187 4.07668 4.70735 Created 1182 atoms create_atoms CPU = 0.00153899 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04187 4.07668 4.70735 Created 1182 atoms create_atoms CPU = 0.00132704 secs 1182 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 9 27 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2328 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 9 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 7.299 | 7.299 | 7.299 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8899.2819 0 -8899.2819 2951.3501 106 0 -8986.7647 0 -8986.7647 -9484.6285 Loop time of 4.97759 on 1 procs for 106 steps with 2328 atoms 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8899.28194228 -8986.75771734 -8986.76469575 Force two-norm initial, final = 74.6678 0.346477 Force max component initial, final = 14.9895 0.0217476 Final line search alpha, max atom move = 1 0.0217476 Iterations, force evaluations = 106 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8683 | 4.8683 | 4.8683 | 0.0 | 97.80 Neigh | 0.054993 | 0.054993 | 0.054993 | 0.0 | 1.10 Comm | 0.039839 | 0.039839 | 0.039839 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0145 | | | 0.29 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11350 ave 11350 max 11350 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: 560964 ave 560964 max 560964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560964 Ave neighs/atom = 240.964 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.299 | 7.299 | 7.299 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -8986.7647 0 -8986.7647 -9484.6285 28171.185 111 0 -8987.5663 0 -8987.5663 1925.1455 27977.364 Loop time of 0.260265 on 1 procs for 5 steps with 2328 atoms 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8986.76469575 -8987.56570815 -8987.56625312 Force two-norm initial, final = 328.225 0.539903 Force max component initial, final = 250.162 0.230239 Final line search alpha, max atom move = 0.0002099 4.83273e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2567 | 0.2567 | 0.2567 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002786 | | | 1.07 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11049 ave 11049 max 11049 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: 566964 ave 566964 max 566964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566964 Ave neighs/atom = 243.541 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 9 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 7.052 | 7.052 | 7.052 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8987.5663 0 -8987.5663 1925.1455 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2328 atoms 139.8% 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11100 ave 11100 max 11100 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: 577260 ave 577260 max 577260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577260 Ave neighs/atom = 247.964 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) = 7.052 | 7.052 | 7.052 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 -8987.5663 -8987.5663 34.830324 114.15289 7.0365917 1925.1455 1925.1455 13.139833 5757.6675 4.6293008 2.2900524 1330.0815 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2328 atoms 139.8% 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11100 ave 11100 max 11100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 288630 ave 288630 max 288630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577260 ave 577260 max 577260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577260 Ave neighs/atom = 247.964 Neighbor list builds = 0 Dangerous builds = 0 2328 -8987.56625312019 eV 2.29005243959753 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05