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 -32.0607 0) to (27.7626 32.0607 5.4447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98304 4.93193 5.4447 Created 315 atoms create_atoms CPU = 0.000306129 secs 315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98304 4.93193 5.4447 Created 317 atoms create_atoms CPU = 0.000167847 secs 317 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 = 6 13 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 626 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 = 6 13 2 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) = 4.94 | 4.94 | 4.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3708.8448 0 -3708.8448 168007.23 341 0 -4188.0252 0 -4188.0252 20313.308 Loop time of 2.47717 on 1 procs for 341 steps with 626 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3708.84476395 -4188.02105373 -4188.02522538 Force two-norm initial, final = 417.12 0.377364 Force max component initial, final = 105.102 0.0311024 Final line search alpha, max atom move = 0.36362 0.0113094 Iterations, force evaluations = 341 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3968 | 2.3968 | 2.3968 | 0.0 | 96.76 Neigh | 0.045448 | 0.045448 | 0.045448 | 0.0 | 1.83 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01148 | | | 0.46 Nlocal: 626 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009 ave 6009 max 6009 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: 173428 ave 173428 max 173428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173428 Ave neighs/atom = 277.042 Neighbor list builds = 11 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 : 341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.941 | 4.941 | 4.941 Mbytes Step Temp E_pair E_mol TotEng Press Volume 341 0 -4188.0252 0 -4188.0252 20313.308 9692.542 358 0 -4192.8287 0 -4192.8287 -22923.322 9833.2448 Loop time of 0.0563459 on 1 procs for 17 steps with 626 atoms 106.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4188.02522538 -4192.82712087 -4192.82873787 Force two-norm initial, final = 622.68 3.04401 Force max component initial, final = 618.902 1.32219 Final line search alpha, max atom move = 0.000125585 0.000166048 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054332 | 0.054332 | 0.054332 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001486 | | | 2.64 Nlocal: 626 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009 ave 6009 max 6009 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: 173456 ave 173456 max 173456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173456 Ave neighs/atom = 277.086 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 = 6 13 2 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) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4192.8287 0 -4192.8287 -22923.322 Loop time of 9.53674e-07 on 1 procs for 0 steps with 626 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: 626 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5966 ave 5966 max 5966 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: 170886 ave 170886 max 170886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170886 Ave neighs/atom = 272.981 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) = 5.078 | 5.078 | 5.078 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 -4192.8287 -4192.8287 27.717896 64.121364 5.5326582 -22923.322 -22923.322 215.0841 -69138.382 153.33171 2.5717949 3742.3639 Loop time of 9.53674e-07 on 1 procs for 0 steps with 626 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: 626 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5966 ave 5966 max 5966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85443 ave 85443 max 85443 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170886 ave 170886 max 170886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170886 Ave neighs/atom = 272.981 Neighbor list builds = 0 Dangerous builds = 0 626 -4192.82873786648 eV 2.5717949197549 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02