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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -35.3476 0) to (9.6197 35.3476 6.29757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.12273 3.92722 4.19838 Created 508 atoms create_atoms CPU = 0.000266075 secs 508 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.12273 3.92722 4.19838 Created 508 atoms create_atoms CPU = 0.000144005 secs 508 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 3 16 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 988 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 3 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.638 | 7.638 | 7.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2935.001 0 2935.001 18861472 1 0 2935.001 0 2935.001 18861472 Loop time of 0.964921 on 1 procs for 1 steps with 988 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2935.00095423 2935.00095423 2935.00095423 Force two-norm initial, final = 194.288 194.288 Force max component initial, final = 29.3959 29.3959 Final line search alpha, max atom move = 1.98013e-13 5.82077e-12 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96087 | 0.96087 | 0.96087 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031943 | 0.0031943 | 0.0031943 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000859 | | | 0.09 Nlocal: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13241 ave 13241 max 13241 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: 742320 ave 742320 max 742320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742320 Ave neighs/atom = 751.336 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.638 | 7.638 | 7.638 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 2935.001 0 2935.001 18861472 4282.765 2 0 2935.001 0 2935.001 18861472 4282.765 Loop time of 0.910777 on 1 procs for 1 steps with 988 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2935.00095423 2935.00095423 2935.00095423 Force two-norm initial, final = 71494.9 71494.9 Force max component initial, final = 50640.7 50640.7 Final line search alpha, max atom move = 2.29885e-18 1.16415e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90089 | 0.90089 | 0.90089 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002651 | 0.002651 | 0.002651 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007235 | | | 0.79 Nlocal: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13241 ave 13241 max 13241 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: 742320 ave 742320 max 742320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742320 Ave neighs/atom = 751.336 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 3 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.776 | 7.776 | 7.776 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2935.001 0 2935.001 18861472 Loop time of 1.90735e-06 on 1 procs for 0 steps with 988 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: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13241 ave 13241 max 13241 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: 742320 ave 742320 max 742320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742320 Ave neighs/atom = 751.336 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) = 7.776 | 7.776 | 7.776 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 2935.001 2935.001 9.6196969 70.695189 6.2975699 18861472 18861472 18944611 18759834 18879972 1.5023629 455.38796 Loop time of 1.90735e-06 on 1 procs for 0 steps with 988 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: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13241 ave 13241 max 13241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 371160 ave 371160 max 371160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 742320 ave 742320 max 742320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742320 Ave neighs/atom = 751.336 Neighbor list builds = 0 Dangerous builds = 0 988 2935.00095423362 eV 1.50236290277963 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02