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 -51.4229 0) to (36.3593 51.4229 4.44199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.42676 4.98849 4.44199 Created 538 atoms create_atoms CPU = 0.000357866 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.42676 4.98849 4.44199 Created 538 atoms create_atoms CPU = 0.00024581 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 7 18 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 = 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 7 18 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) = 6.26 | 6.26 | 6.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6922.6535 0 -6922.6535 45931.022 341 0 -7250.9784 0 -7250.9784 -13795.227 Loop time of 6.59743 on 1 procs for 341 steps with 1067 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6922.65354845 -7250.97201492 -7250.97843422 Force two-norm initial, final = 388.199 0.609328 Force max component initial, final = 130.347 0.235176 Final line search alpha, max atom move = 0.402982 0.0947717 Iterations, force evaluations = 341 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4016 | 6.4016 | 6.4016 | 0.0 | 97.03 Neigh | 0.13325 | 0.13325 | 0.13325 | 0.0 | 2.02 Comm | 0.045067 | 0.045067 | 0.045067 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01746 | | | 0.26 Nlocal: 1067 ave 1067 max 1067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11677 ave 11677 max 11677 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: 438158 ave 438158 max 438158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438158 Ave neighs/atom = 410.645 Neighbor list builds = 14 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) = 6.261 | 6.261 | 6.261 Mbytes Step Temp E_pair E_mol TotEng Press Volume 341 0 -7250.9784 0 -7250.9784 -13795.227 16610.385 363 0 -7265.9064 0 -7265.9064 -43033.943 16760.345 Loop time of 0.284576 on 1 procs for 22 steps with 1067 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7250.97843422 -7265.90580501 -7265.90636633 Force two-norm initial, final = 1256.49 4.533 Force max component initial, final = 1178.53 2.12591 Final line search alpha, max atom move = 0.000294553 0.000626192 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27776 | 0.27776 | 0.27776 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016274 | 0.0016274 | 0.0016274 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005188 | | | 1.82 Nlocal: 1067 ave 1067 max 1067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11785 ave 11785 max 11785 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: 436064 ave 436064 max 436064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436064 Ave neighs/atom = 408.682 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 = 7 18 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) = 6.399 | 6.399 | 6.399 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7265.9064 0 -7265.9064 -43033.943 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: 11887 ave 11887 max 11887 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: 438444 ave 438444 max 438444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438444 Ave neighs/atom = 410.913 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) = 6.399 | 6.399 | 6.399 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 -7265.9064 -7265.9064 35.929203 102.84584 4.5357451 -43033.943 -43033.943 200.81853 -129136.57 -166.07892 2.4028067 7639.8701 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 1067 ave 1067 max 1067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11887 ave 11887 max 11887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219222 ave 219222 max 219222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438444 ave 438444 max 438444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438444 Ave neighs/atom = 410.913 Neighbor list builds = 0 Dangerous builds = 0 1067 -7265.9063663298 eV 2.40280667316733 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07