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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -42.7133 0) to (34.8724 42.7133 8.62868) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98177 4.93923 5.75245 Created 1184 atoms create_atoms CPU = 0.000332832 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98177 4.93923 5.75245 Created 1184 atoms create_atoms CPU = 0.000231028 secs 1184 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 14.4 | 14.4 | 14.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9653.6489 0 -9653.6489 3019.5061 55 0 -9755.8602 0 -9755.8602 -14331.389 Loop time of 3.31112 on 1 procs for 55 steps with 2320 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9653.64894373 -9755.85164632 -9755.86016036 Force two-norm initial, final = 76.2923 0.399198 Force max component initial, final = 11.4835 0.0305889 Final line search alpha, max atom move = 1 0.0305889 Iterations, force evaluations = 55 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2575 | 3.2575 | 3.2575 | 0.0 | 98.38 Neigh | 0.035271 | 0.035271 | 0.035271 | 0.0 | 1.07 Comm | 0.012299 | 0.012299 | 0.012299 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006047 | | | 0.18 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16218 ave 16218 max 16218 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: 1.43171e+06 ave 1.43171e+06 max 1.43171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1431712 Ave neighs/atom = 617.117 Neighbor list builds = 1 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.4 | 14.4 | 14.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -9755.8602 0 -9755.8602 -14331.389 25705.074 59 0 -9756.4912 0 -9756.4912 -3478.888 25550.74 Loop time of 0.15433 on 1 procs for 4 steps with 2320 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9755.86016036 -9756.48395705 -9756.49120231 Force two-norm initial, final = 293.451 0.609597 Force max component initial, final = 230.344 0.242667 Final line search alpha, max atom move = 4.05622e-05 9.84312e-06 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15247 | 0.15247 | 0.15247 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001323 | | | 0.86 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16189 ave 16189 max 16189 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: 1.43269e+06 ave 1.43269e+06 max 1.43269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1432688 Ave neighs/atom = 617.538 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 13.91 | 13.91 | 13.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9756.4912 0 -9756.4912 -3478.888 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16217 ave 16217 max 16217 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: 1.43552e+06 ave 1.43552e+06 max 1.43552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1435520 Ave neighs/atom = 618.759 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) = 13.91 | 13.91 | 13.91 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 -9756.4912 -9756.4912 34.779677 85.426586 8.5997313 -3478.888 -3478.888 -15.176169 -10427.262 5.7747574 2.2287667 1287.4086 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16217 ave 16217 max 16217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717760 ave 717760 max 717760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.43552e+06 ave 1.43552e+06 max 1.43552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1435520 Ave neighs/atom = 618.759 Neighbor list builds = 0 Dangerous builds = 0 2320 -9756.49120231396 eV 2.22876672069445 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03