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 = 3.64613 3.64613 3.64613 Created orthogonal box = (0 -43.1452 0) to (52.8374 43.1452 8.93115) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.03856 5.54677 5.9541 Created 1686 atoms create_atoms CPU = 0.000784874 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.03856 5.54677 5.9541 Created 1686 atoms create_atoms CPU = 0.000688076 secs 1686 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 13 20 3 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 3312 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 13 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 7.874 | 7.874 | 7.874 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12762.671 0 -12762.671 -3214.5791 52 0 -12858.428 0 -12858.428 -18520.03 Loop time of 1.03812 on 1 procs for 52 steps with 3312 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12762.6709993 -12858.4181761 -12858.4279411 Force two-norm initial, final = 34.2236 0.401934 Force max component initial, final = 5.15006 0.0265869 Final line search alpha, max atom move = 1 0.0265869 Iterations, force evaluations = 52 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0065 | 1.0065 | 1.0065 | 0.0 | 96.95 Neigh | 0.018465 | 0.018465 | 0.018465 | 0.0 | 1.78 Comm | 0.0068069 | 0.0068069 | 0.0068069 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006385 | | | 0.62 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12111 ave 12111 max 12111 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: 731328 ave 731328 max 731328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731328 Ave neighs/atom = 220.812 Neighbor list builds = 1 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.874 | 7.874 | 7.874 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -12858.428 0 -12858.428 -18520.03 40720.278 58 0 -12860.269 0 -12860.269 -4962.2665 40378.429 Loop time of 0.112093 on 1 procs for 6 steps with 3312 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12858.4279411 -12860.2685469 -12860.2689689 Force two-norm initial, final = 603.993 0.612457 Force max component initial, final = 487.276 0.152666 Final line search alpha, max atom move = 0.000162945 2.48763e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10882 | 0.10882 | 0.10882 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002631 | | | 2.35 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12150 ave 12150 max 12150 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: 731272 ave 731272 max 731272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731272 Ave neighs/atom = 220.795 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 13 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 8.012 | 8.012 | 8.012 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12860.269 0 -12860.269 -4962.2665 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12183 ave 12183 max 12183 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: 733220 ave 733220 max 733220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733220 Ave neighs/atom = 221.383 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) = 8.012 | 8.012 | 8.012 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 -12860.269 -12860.269 52.569781 86.290363 8.9012491 -4962.2665 -4962.2665 6.0269674 -14889.785 -3.0414277 2.43166 2240.624 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12183 ave 12183 max 12183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366610 ave 366610 max 366610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733220 ave 733220 max 733220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733220 Ave neighs/atom = 221.383 Neighbor list builds = 0 Dangerous builds = 0 3312 -12860.2689689172 eV 2.43165999333367 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01