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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -45.1813 0) to (27.666 45.1813 7.02717) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46226 4.3721 4.68478 Created 750 atoms create_atoms CPU = 0.000452042 secs 750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46226 4.3721 4.68478 Created 750 atoms create_atoms CPU = 0.000307083 secs 750 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 18 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1476 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.781 | 6.781 | 6.781 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5965.6203 0 -5965.6203 11064.998 111 0 -6070.6163 0 -6070.6163 -8593.1128 Loop time of 2.32174 on 1 procs for 111 steps with 1476 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 = -5965.62027096 -6070.61074346 -6070.61629246 Force two-norm initial, final = 87.6745 0.333599 Force max component initial, final = 19.3726 0.0228215 Final line search alpha, max atom move = 1 0.0228215 Iterations, force evaluations = 111 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2695 | 2.2695 | 2.2695 | 0.0 | 97.75 Neigh | 0.028478 | 0.028478 | 0.028478 | 0.0 | 1.23 Comm | 0.015938 | 0.015938 | 0.015938 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007875 | | | 0.34 Nlocal: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11033 ave 11033 max 11033 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: 563448 ave 563448 max 563448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563448 Ave neighs/atom = 381.74 Neighbor list builds = 2 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.781 | 6.781 | 6.781 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -6070.6163 0 -6070.6163 -8593.1128 17567.706 118 0 -6071.3087 0 -6071.3087 1966.192 17456.689 Loop time of 0.108358 on 1 procs for 7 steps with 1476 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6070.61629246 -6071.30625848 -6071.30868535 Force two-norm initial, final = 224.549 1.05502 Force max component initial, final = 218.35 0.673661 Final line search alpha, max atom move = 0.000111313 7.49874e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10587 | 0.10587 | 0.10587 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001904 | | | 1.76 Nlocal: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11062 ave 11062 max 11062 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: 565416 ave 565416 max 565416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565416 Ave neighs/atom = 383.073 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.918 | 6.918 | 6.918 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6071.3087 0 -6071.3087 1966.192 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1476 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: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11092 ave 11092 max 11092 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: 571944 ave 571944 max 571944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571944 Ave neighs/atom = 387.496 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) = 6.918 | 6.918 | 6.918 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 -6071.3087 -6071.3087 27.492677 90.362505 7.0267838 1966.192 1966.192 -61.441321 6011.883 -51.865493 2.3195022 1259.8679 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1476 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 | | 2.146e-06 | | |100.00 Nlocal: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11092 ave 11092 max 11092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 285972 ave 285972 max 285972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571944 ave 571944 max 571944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571944 Ave neighs/atom = 387.496 Neighbor list builds = 0 Dangerous builds = 0 1476 -6071.30868534516 eV 2.31950217610676 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02