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 -53.265 0) to (37.6616 53.265 4.9884) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94656 6.07368 4.9884 Created 915 atoms create_atoms CPU = 0.000751019 secs 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.94656 6.07368 4.9884 Created 915 atoms create_atoms CPU = 0.000611067 secs 915 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 22 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 16 atoms, new total = 1814 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 22 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) = 11.49 | 11.49 | 11.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7497.3305 0 -7497.3305 9944.5978 111 0 -7580.4105 0 -7580.4105 -5821.9477 Loop time of 2.64024 on 1 procs for 111 steps with 1814 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 = -7497.33052214 -7580.40352927 -7580.41047532 Force two-norm initial, final = 82.5444 0.386291 Force max component initial, final = 14.8265 0.0633348 Final line search alpha, max atom move = 1 0.0633348 Iterations, force evaluations = 111 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5492 | 2.5492 | 2.5492 | 0.0 | 96.55 Neigh | 0.06489 | 0.06489 | 0.06489 | 0.0 | 2.46 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008848 | | | 0.34 Nlocal: 1814 ave 1814 max 1814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14778 ave 14778 max 14778 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: 691286 ave 691286 max 691286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691286 Ave neighs/atom = 381.084 Neighbor list builds = 4 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -7580.4105 0 -7580.4105 -5821.9477 20013.897 112 0 -7580.4155 0 -7580.4155 -6088.7878 20016.801 Loop time of 0.0488012 on 1 procs for 1 steps with 1814 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7580.41047532 -7580.41047532 -7580.41547991 Force two-norm initial, final = 18.529 3.36097 Force max component initial, final = 15.3526 2.76972 Final line search alpha, max atom move = 6.51357e-05 0.000180407 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047944 | 0.047944 | 0.047944 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006061 | | | 1.24 Nlocal: 1814 ave 1814 max 1814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14790 ave 14790 max 14790 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: 692048 ave 692048 max 692048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692048 Ave neighs/atom = 381.504 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 = 8 22 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) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7580.4155 0 -7580.4155 -6088.7878 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1814 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: 1814 ave 1814 max 1814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14790 ave 14790 max 14790 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: 692020 ave 692020 max 692020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692020 Ave neighs/atom = 381.488 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) = 11 | 11 | 11 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 -7580.4155 -7580.4155 37.678419 106.53007 4.9868903 -6088.7878 -6088.7878 -149.30065 -17895.437 -221.62553 2.2695536 867.63912 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1814 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: 1814 ave 1814 max 1814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 346010 ave 346010 max 346010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692020 ave 692020 max 692020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692020 Ave neighs/atom = 381.488 Neighbor list builds = 0 Dangerous builds = 0 1814 -7580.41547991115 eV 2.26955356316275 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02