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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -32.9458 0) to (40.3464 32.9458 7.69376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.135 4.79166 5.12917 Created 663 atoms create_atoms CPU = 0.000396013 secs 663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.135 4.79166 5.12917 Created 663 atoms create_atoms CPU = 0.000259161 secs 663 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 7 12 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 1307 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 7 12 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 6.705 | 6.705 | 6.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8222.8816 0 -8222.8816 83236.984 430 0 -8772.3546 0 -8772.3546 -8665.4834 Loop time of 9.90749 on 1 procs for 430 steps with 1307 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 = -8222.88162165 -8772.34735951 -8772.35461643 Force two-norm initial, final = 438.044 0.495537 Force max component initial, final = 80.7176 0.0721675 Final line search alpha, max atom move = 0.751634 0.0542435 Iterations, force evaluations = 430 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6274 | 9.6274 | 9.6274 | 0.0 | 97.17 Neigh | 0.20551 | 0.20551 | 0.20551 | 0.0 | 2.07 Comm | 0.049142 | 0.049142 | 0.049142 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02547 | | | 0.26 Nlocal: 1307 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9814 ave 9814 max 9814 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: 532154 ave 532154 max 532154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532154 Ave neighs/atom = 407.157 Neighbor list builds = 16 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 : 430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.705 | 6.705 | 6.705 Mbytes Step Temp E_pair E_mol TotEng Press Volume 430 0 -8772.3546 0 -8772.3546 -8665.4834 20453.787 444 0 -8778.1073 0 -8778.1073 11194.208 20305.173 Loop time of 0.18609 on 1 procs for 14 steps with 1307 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8772.35461643 -8778.10337928 -8778.10734797 Force two-norm initial, final = 789.355 3.71638 Force max component initial, final = 762.295 1.47492 Final line search alpha, max atom move = 6.69997e-05 9.88193e-05 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18254 | 0.18254 | 0.18254 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002707 | | | 1.45 Nlocal: 1307 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9795 ave 9795 max 9795 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: 532024 ave 532024 max 532024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532024 Ave neighs/atom = 407.057 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 8 12 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 6.844 | 6.844 | 6.844 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8778.1073 0 -8778.1073 11194.208 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1307 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: 1307 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9863 ave 9863 max 9863 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: 535774 ave 535774 max 535774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535774 Ave neighs/atom = 409.927 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) = 6.844 | 6.844 | 6.844 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 -8778.1073 -8778.1073 40.591372 65.891674 7.5917593 11194.208 11194.208 -117.08503 33764.657 -64.947501 2.538008 4189.9046 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1307 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 | | 2.146e-06 | | |100.00 Nlocal: 1307 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9863 ave 9863 max 9863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267887 ave 267887 max 267887 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535774 ave 535774 max 535774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535774 Ave neighs/atom = 409.927 Neighbor list builds = 0 Dangerous builds = 0 1307 -8778.10734797432 eV 2.53800797860976 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10