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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -38.1161 0) to (31.1191 38.1161 7.69997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44558 4.40762 5.13331 Created 590 atoms create_atoms CPU = 0.000324965 secs 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44558 4.40762 5.13331 Created 590 atoms create_atoms CPU = 0.000194073 secs 590 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 16 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 1179 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.873 | 5.873 | 5.873 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7142.967 0 -7142.967 130931.85 254 0 -7825.7532 0 -7825.7532 32354.941 Loop time of 3.31988 on 1 procs for 254 steps with 1179 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 = -7142.9670027 -7825.74556827 -7825.75318494 Force two-norm initial, final = 635.64 0.551809 Force max component initial, final = 119.056 0.138945 Final line search alpha, max atom move = 0.671771 0.093339 Iterations, force evaluations = 254 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2368 | 3.2368 | 3.2368 | 0.0 | 97.50 Neigh | 0.046517 | 0.046517 | 0.046517 | 0.0 | 1.40 Comm | 0.023201 | 0.023201 | 0.023201 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01333 | | | 0.40 Nlocal: 1179 ave 1179 max 1179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7561 ave 7561 max 7561 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: 327926 ave 327926 max 327926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327926 Ave neighs/atom = 278.139 Neighbor list builds = 6 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 : 254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.874 | 5.874 | 5.874 Mbytes Step Temp E_pair E_mol TotEng Press Volume 254 0 -7825.7532 0 -7825.7532 32354.941 18266.429 268 0 -7829.1276 0 -7829.1276 15367.571 18370.523 Loop time of 0.127926 on 1 procs for 14 steps with 1179 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7825.75318494 -7829.12728824 -7829.1276136 Force two-norm initial, final = 525.458 5.61548 Force max component initial, final = 505.261 3.34335 Final line search alpha, max atom move = 0.000495725 0.00165738 Iterations, force evaluations = 14 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12441 | 0.12441 | 0.12441 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00271 | | | 2.12 Nlocal: 1179 ave 1179 max 1179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7570 ave 7570 max 7570 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: 327950 ave 327950 max 327950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327950 Ave neighs/atom = 278.159 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 6.012 | 6.012 | 6.012 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7829.1276 0 -7829.1276 15367.571 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1179 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: 1179 ave 1179 max 1179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7581 ave 7581 max 7581 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: 325762 ave 325762 max 325762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325762 Ave neighs/atom = 276.304 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) = 6.012 | 6.012 | 6.012 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 -7829.1276 -7829.1276 31.48274 76.232118 7.6543975 15367.571 15367.571 294.99657 45527.592 280.12516 2.4833365 7260.79 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1179 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: 1179 ave 1179 max 1179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7581 ave 7581 max 7581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162881 ave 162881 max 162881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325762 ave 325762 max 325762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325762 Ave neighs/atom = 276.304 Neighbor list builds = 0 Dangerous builds = 0 1179 -7829.12761359956 eV 2.4833364650922 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03