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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -51.4645 0) to (36.3886 51.4645 4.44558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43114 4.99252 4.44558 Created 538 atoms create_atoms CPU = 0.00051403 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.43114 4.99252 4.44558 Created 538 atoms create_atoms CPU = 0.00039196 secs 538 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 8 21 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 1067 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 8 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.846 | 5.846 | 5.846 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6859.975 0 -6859.975 45607.86 338 0 -7187.8642 0 -7187.8642 -16090.55 Loop time of 3.87953 on 1 procs for 338 steps with 1067 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 = -6859.97496642 -7187.85782037 -7187.86417514 Force two-norm initial, final = 386.608 0.598879 Force max component initial, final = 129.825 0.236569 Final line search alpha, max atom move = 0.549223 0.129929 Iterations, force evaluations = 338 601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7254 | 3.7254 | 3.7254 | 0.0 | 96.03 Neigh | 0.098082 | 0.098082 | 0.098082 | 0.0 | 2.53 Comm | 0.039685 | 0.039685 | 0.039685 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01635 | | | 0.42 Nlocal: 1067 ave 1067 max 1067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10723 ave 10723 max 10723 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: 284786 ave 284786 max 284786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284786 Ave neighs/atom = 266.903 Neighbor list builds = 15 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 : 338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.847 | 5.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 338 0 -7187.8642 0 -7187.8642 -16090.55 16650.674 360 0 -7202.546 0 -7202.546 -43308.144 16800.168 Loop time of 0.168307 on 1 procs for 22 steps with 1067 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7187.86417514 -7202.54506283 -7202.54596162 Force two-norm initial, final = 1225.46 3.9042 Force max component initial, final = 1139.87 1.57802 Final line search alpha, max atom move = 0.000147337 0.000232501 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16207 | 0.16207 | 0.16207 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004771 | | | 2.83 Nlocal: 1067 ave 1067 max 1067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10783 ave 10783 max 10783 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: 285082 ave 285082 max 285082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285082 Ave neighs/atom = 267.181 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 8 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.588 | 5.588 | 5.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7202.546 0 -7202.546 -43308.144 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1067 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: 1067 ave 1067 max 1067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8838 ave 8838 max 8838 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: 291580 ave 291580 max 291580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291580 Ave neighs/atom = 273.271 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) = 5.588 | 5.588 | 5.588 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 -7202.546 -7202.546 35.954373 102.92892 4.539672 -43308.144 -43308.144 35.617089 -129806.37 -153.6756 2.4023927 7655.6626 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1067 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: 1067 ave 1067 max 1067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8838 ave 8838 max 8838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145790 ave 145790 max 145790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 291580 ave 291580 max 291580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291580 Ave neighs/atom = 273.271 Neighbor list builds = 0 Dangerous builds = 0 1067 -7202.54596161876 eV 2.40239267082446 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04