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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -62.4848 0) to (25.5078 62.4848 8.83617) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.12188 5.41504 5.89078 Created 1205 atoms create_atoms CPU = 0.000574827 secs 1205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.12188 5.41504 5.89078 Created 1205 atoms create_atoms CPU = 0.000452042 secs 1205 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 5 21 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2384 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 5 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 14.9 | 14.9 | 14.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8332.074 0 -8332.074 3711.8853 44 0 -8401.3068 0 -8401.3068 -6514.7106 Loop time of 2.63521 on 1 procs for 44 steps with 2384 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8332.07396981 -8401.29952084 -8401.3067888 Force two-norm initial, final = 46.6454 0.324787 Force max component initial, final = 7.03754 0.0178124 Final line search alpha, max atom move = 1 0.0178124 Iterations, force evaluations = 44 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5874 | 2.5874 | 2.5874 | 0.0 | 98.19 Neigh | 0.03263 | 0.03263 | 0.03263 | 0.0 | 1.24 Comm | 0.010577 | 0.010577 | 0.010577 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004609 | | | 0.17 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18402 ave 18402 max 18402 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: 1.49356e+06 ave 1.49356e+06 max 1.49356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1493558 Ave neighs/atom = 626.492 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.9 | 14.9 | 14.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -8401.3068 0 -8401.3068 -6514.7106 28167.101 47 0 -8401.5241 0 -8401.5241 -1245.8014 28059.155 Loop time of 0.205894 on 1 procs for 3 steps with 2384 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8401.3067888 -8401.52390696 -8401.52407004 Force two-norm initial, final = 159.818 0.347751 Force max component initial, final = 113.802 0.0304688 Final line search alpha, max atom move = 0.00039041 1.18953e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20341 | 0.20341 | 0.20341 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001817 | | | 0.88 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18382 ave 18382 max 18382 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: 1.49393e+06 ave 1.49393e+06 max 1.49393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1493930 Ave neighs/atom = 626.648 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 5 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8401.5241 0 -8401.5241 -1245.8014 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18415 ave 18415 max 18415 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: 1.49531e+06 ave 1.49531e+06 max 1.49531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1495306 Ave neighs/atom = 627.226 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) = 14.41 | 14.41 | 14.41 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 -8401.5241 -8401.5241 25.461046 124.96958 8.8184863 -1245.8014 -1245.8014 -1.7365736 -3735.9726 0.30512227 2.4326058 1090.1183 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18415 ave 18415 max 18415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747653 ave 747653 max 747653 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.49531e+06 ave 1.49531e+06 max 1.49531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1495306 Ave neighs/atom = 627.226 Neighbor list builds = 0 Dangerous builds = 0 2384 -8401.52407003591 eV 2.43260580240319 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03