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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -36.8292 0) to (31.8919 36.8292 6.25452) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72419 5.66548 6.25452 Created 630 atoms create_atoms CPU = 0.000468969 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72419 5.66548 6.25452 Created 630 atoms create_atoms CPU = 0.000355959 secs 630 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 15 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1228 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.311 | 6.311 | 6.311 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4985.0473 0 -4985.0473 6583.8444 69 0 -5059.3122 0 -5059.3122 -17045.352 Loop time of 1.22272 on 1 procs for 69 steps with 1228 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4985.04732357 -5059.30733711 -5059.31222233 Force two-norm initial, final = 56.5897 0.307494 Force max component initial, final = 10.8244 0.0825928 Final line search alpha, max atom move = 1 0.0825928 Iterations, force evaluations = 69 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1911 | 1.1911 | 1.1911 | 0.0 | 97.42 Neigh | 0.0195 | 0.0195 | 0.0195 | 0.0 | 1.59 Comm | 0.007971 | 0.007971 | 0.007971 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004106 | | | 0.34 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9959 ave 9959 max 9959 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: 463364 ave 463364 max 463364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463364 Ave neighs/atom = 377.332 Neighbor list builds = 2 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.311 | 6.311 | 6.311 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -5059.3122 0 -5059.3122 -17045.352 14692.578 73 0 -5059.502 0 -5059.502 -9679.8945 14627.1 Loop time of 0.0539241 on 1 procs for 4 steps with 1228 atoms 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5059.31222233 -5059.50180237 -5059.50202509 Force two-norm initial, final = 118.18 0.373602 Force max component initial, final = 91.0377 0.0742523 Final line search alpha, max atom move = 0.000362695 2.69309e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052698 | 0.052698 | 0.052698 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008907 | | | 1.65 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9957 ave 9957 max 9957 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: 463312 ave 463312 max 463312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463312 Ave neighs/atom = 377.29 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.449 | 6.449 | 6.449 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5059.502 0 -5059.502 -9679.8945 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1228 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 | | 2.146e-06 | | |100.00 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9976 ave 9976 max 9976 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: 463788 ave 463788 max 463788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463788 Ave neighs/atom = 377.678 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) = 6.449 | 6.449 | 6.449 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 -5059.502 -5059.502 31.806497 73.658498 6.2433763 -9679.8945 -9679.8945 -0.9831657 -29034.006 -4.6947283 2.2895211 966.83798 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1228 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9976 ave 9976 max 9976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231894 ave 231894 max 231894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463788 ave 463788 max 463788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463788 Ave neighs/atom = 377.678 Neighbor list builds = 0 Dangerous builds = 0 1228 -5059.50202508524 eV 2.2895211319168 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01