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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -50.3839 0) to (35.6243 50.3839 4.9884) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58812 4.44532 4.9884 Created 820 atoms create_atoms CPU = 0.000496864 secs 820 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58812 4.44532 4.9884 Created 820 atoms create_atoms CPU = 0.000336885 secs 820 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 8 20 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1612 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 8 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 7.193 | 7.193 | 7.193 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6670.6734 0 -6670.6734 -149.84242 273 0 -6727.4881 0 -6727.4881 -16752.827 Loop time of 6.89616 on 1 procs for 273 steps with 1612 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6670.67336109 -6727.48141585 -6727.48811896 Force two-norm initial, final = 30.729 0.371791 Force max component initial, final = 4.28474 0.0434843 Final line search alpha, max atom move = 0.584696 0.0254251 Iterations, force evaluations = 273 519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7625 | 6.7625 | 6.7625 | 0.0 | 98.06 Neigh | 0.061822 | 0.061822 | 0.061822 | 0.0 | 0.90 Comm | 0.050395 | 0.050395 | 0.050395 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02142 | | | 0.31 Nlocal: 1612 ave 1612 max 1612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 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: 613332 ave 613332 max 613332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613332 Ave neighs/atom = 380.479 Neighbor list builds = 5 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 : 273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.193 | 7.193 | 7.193 Mbytes Step Temp E_pair E_mol TotEng Press Volume 273 0 -6727.4881 0 -6727.4881 -16752.827 17907.239 280 0 -6728.3443 0 -6728.3443 -1760.4179 17758.831 Loop time of 0.147273 on 1 procs for 7 steps with 1612 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6727.48811896 -6728.34421884 -6728.34433178 Force two-norm initial, final = 272.112 0.553039 Force max component initial, final = 238.151 0.107774 Final line search alpha, max atom move = 0.000379217 4.08697e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14386 | 0.14386 | 0.14386 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002589 | | | 1.76 Nlocal: 1612 ave 1612 max 1612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13887 ave 13887 max 13887 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: 614036 ave 614036 max 614036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614036 Ave neighs/atom = 380.916 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 7.327 | 7.327 | 7.327 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6728.3443 0 -6728.3443 -1760.4179 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1612 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: 1612 ave 1612 max 1612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13959 ave 13959 max 13959 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: 615960 ave 615960 max 615960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615960 Ave neighs/atom = 382.109 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) = 7.327 | 7.327 | 7.327 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 -6728.3443 -6728.3443 35.421459 100.76774 4.975382 -1760.4179 -1760.4179 1.0144883 -5272.5702 -9.697839 2.3281638 1189.9504 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1612 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: 1612 ave 1612 max 1612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13959 ave 13959 max 13959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307980 ave 307980 max 307980 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615960 ave 615960 max 615960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615960 Ave neighs/atom = 382.109 Neighbor list builds = 0 Dangerous builds = 0 1612 -6728.34433177749 eV 2.32816375262141 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07