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 -36.0901 0) to (25.5173 36.0901 4.44199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.41276 4.92094 4.44199 Created 266 atoms create_atoms CPU = 0.000211 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.41276 4.92094 4.44199 Created 266 atoms create_atoms CPU = 0.000149965 secs 266 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 = 5 13 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 523 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 = 5 13 1 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) = 5.329 | 5.329 | 5.329 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3269.1281 0 -3269.1281 80186.472 251 0 -3548.7536 0 -3548.7536 -24811.679 Loop time of 2.55726 on 1 procs for 251 steps with 523 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3269.12805983 -3548.75070748 -3548.75358338 Force two-norm initial, final = 394.958 0.3462 Force max component initial, final = 104.224 0.0816942 Final line search alpha, max atom move = 0.826084 0.0674863 Iterations, force evaluations = 251 455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4787 | 2.4787 | 2.4787 | 0.0 | 96.93 Neigh | 0.049646 | 0.049646 | 0.049646 | 0.0 | 1.94 Comm | 0.02128 | 0.02128 | 0.02128 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007638 | | | 0.30 Nlocal: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7277 ave 7277 max 7277 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: 212348 ave 212348 max 212348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212348 Ave neighs/atom = 406.019 Neighbor list builds = 10 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 : 251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.33 | 5.33 | 5.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 251 0 -3548.7536 0 -3548.7536 -24811.679 8181.4468 274 0 -3559.2757 0 -3559.2757 -33820.367 8192.0339 Loop time of 0.147266 on 1 procs for 23 steps with 523 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.75358338 -3559.27258578 -3559.27572122 Force two-norm initial, final = 685.294 4.63169 Force max component initial, final = 544.399 1.3819 Final line search alpha, max atom move = 0.00012534 0.000173208 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14311 | 0.14311 | 0.14311 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003121 | | | 2.12 Nlocal: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7289 ave 7289 max 7289 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: 212426 ave 212426 max 212426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212426 Ave neighs/atom = 406.168 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 = 5 13 1 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) = 5.467 | 5.467 | 5.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3559.2757 0 -3559.2757 -33820.367 Loop time of 9.53674e-07 on 1 procs for 0 steps with 523 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: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 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: 215104 ave 215104 max 215104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215104 Ave neighs/atom = 411.289 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) = 5.467 | 5.467 | 5.467 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 -3559.2757 -3559.2757 24.992995 72.180112 4.5410457 -33820.367 -33820.367 197.34429 -101382.15 -276.29548 2.3896587 3816.6349 Loop time of 9.53674e-07 on 1 procs for 0 steps with 523 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: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107552 ave 107552 max 107552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215104 ave 215104 max 215104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215104 Ave neighs/atom = 411.289 Neighbor list builds = 0 Dangerous builds = 0 523 -3559.27572121697 eV 2.3896587446881 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02