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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -61.401 0) to (21.7073 61.401 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82392 5.24126 4.79435 Created 330 atoms create_atoms CPU = 0.000244141 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82392 5.24126 4.79435 Created 330 atoms create_atoms CPU = 0.000151157 secs 330 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 12 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 652 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 13.39 | 13.39 | 13.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -21794.659 0 -21794.659 732004.19 375 0 -23893.833 0 -23893.833 -387544.62 Loop time of 4.61964 on 1 procs for 375 steps with 652 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -21794.6592542 -23893.8098944 -23893.8334745 Force two-norm initial, final = 3827.15 2.39882 Force max component initial, final = 933.466 0.237735 Final line search alpha, max atom move = 0.155679 0.0370105 Iterations, force evaluations = 375 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.163 | 4.163 | 4.163 | 0.0 | 90.12 Neigh | 0.34543 | 0.34543 | 0.34543 | 0.0 | 7.48 Comm | 0.09283 | 0.09283 | 0.09283 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01835 | | | 0.40 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23154 ave 23154 max 23154 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: 1.19879e+06 ave 1.19879e+06 max 1.19879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1198794 Ave neighs/atom = 1838.64 Neighbor list builds = 17 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 : 375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.39 | 13.39 | 13.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 375 0 -23893.833 0 -23893.833 -387544.62 12780.321 414 0 -24103.986 0 -24103.986 -91746.073 12551.905 Loop time of 0.26319 on 1 procs for 39 steps with 652 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23893.8334745 -24103.9817312 -24103.9855071 Force two-norm initial, final = 9070.31 22.7087 Force max component initial, final = 8207.42 7.93852 Final line search alpha, max atom move = 3.13425e-05 0.000248813 Iterations, force evaluations = 39 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24577 | 0.24577 | 0.24577 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004982 | 0.004982 | 0.004982 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01244 | | | 4.72 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23163 ave 23163 max 23163 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: 1.19853e+06 ave 1.19853e+06 max 1.19853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1198532 Ave neighs/atom = 1838.24 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.91 | 12.91 | 12.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -24103.986 0 -24103.986 -91746.073 Loop time of 1.19209e-06 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23839 ave 23839 max 23839 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: 1.22298e+06 ave 1.22298e+06 max 1.22298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1222984 Ave neighs/atom = 1875.74 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) = 12.91 | 12.91 | 12.91 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 -24103.986 -24103.986 20.922692 122.80203 4.8852472 -91746.073 -91746.073 976.67763 -275337.14 -877.75237 2.9531837 4208.6584 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23839 ave 23839 max 23839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 611492 ave 611492 max 611492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.22298e+06 ave 1.22298e+06 max 1.22298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1222984 Ave neighs/atom = 1875.74 Neighbor list builds = 0 Dangerous builds = 0 652 -24103.9855070728 eV 2.9531836527483 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05