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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -57.1354 0) to (28.5657 57.1354 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57051 4.57051 4.0398 Created 402 atoms create_atoms CPU = 0.000262022 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57051 4.57051 4.0398 Created 402 atoms create_atoms CPU = 0.000110865 secs 402 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 5 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 800 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 5.828 | 5.828 | 5.828 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2254.3552 0 -2254.3552 12635.245 44 0 -2299.0402 0 -2299.0402 2553.6658 Loop time of 0.661419 on 1 procs for 44 steps with 800 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 = -2254.35515851 -2299.03818807 -2299.0401706 Force two-norm initial, final = 38.4262 0.128265 Force max component initial, final = 7.64715 0.0111551 Final line search alpha, max atom move = 1 0.0111551 Iterations, force evaluations = 44 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65399 | 0.65399 | 0.65399 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054345 | 0.0054345 | 0.0054345 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001997 | | | 0.30 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11562 ave 11562 max 11562 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: 341160 ave 341160 max 341160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341160 Ave neighs/atom = 426.45 Neighbor list builds = 0 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.828 | 5.828 | 5.828 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -2299.0402 0 -2299.0402 2553.6658 13186.812 50 0 -2299.1059 0 -2299.1059 84.411737 13229.426 Loop time of 0.0694499 on 1 procs for 6 steps with 800 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2299.0401706 -2299.10530474 -2299.10594765 Force two-norm initial, final = 33.3373 0.98732 Force max component initial, final = 30.632 0.961085 Final line search alpha, max atom move = 0.000258816 0.000248744 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067478 | 0.067478 | 0.067478 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001459 | | | 2.10 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11471 ave 11471 max 11471 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: 331380 ave 331380 max 331380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331380 Ave neighs/atom = 414.225 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 5.965 | 5.965 | 5.965 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2299.1059 0 -2299.1059 84.411737 Loop time of 1.90735e-06 on 1 procs for 0 steps with 800 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: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11471 ave 11471 max 11471 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: 322920 ave 322920 max 322920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322920 Ave neighs/atom = 403.65 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) = 5.965 | 5.965 | 5.965 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 -2299.1059 -2299.1059 28.52022 114.27083 4.0593146 84.411737 84.411737 14.864503 121.41429 116.95642 2.5625739 273.14686 Loop time of 9.53674e-07 on 1 procs for 0 steps with 800 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: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11471 ave 11471 max 11471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161460 ave 161460 max 161460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322920 ave 322920 max 322920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322920 Ave neighs/atom = 403.65 Neighbor list builds = 0 Dangerous builds = 0 800 -2299.10594764648 eV 2.56257393924829 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00