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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -72.5978 0) to (51.3316 72.5978 5.70351) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.97095 6.72165 5.70351 Created 1298 atoms create_atoms CPU = 0.00103784 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.97095 6.72165 5.70351 Created 1298 atoms create_atoms CPU = 0.000882864 secs 1298 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 22 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 2584 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 15.61 | 15.61 | 15.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7461.8005 0 -7461.8005 4220.5193 105 0 -7531.0326 0 -7531.0326 -942.77797 Loop time of 8.13082 on 1 procs for 105 steps with 2584 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 = -7461.80047419 -7531.02543977 -7531.03263163 Force two-norm initial, final = 49.8438 0.254759 Force max component initial, final = 9.12443 0.0290433 Final line search alpha, max atom move = 1 0.0290433 Iterations, force evaluations = 105 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0362 | 8.0362 | 8.0362 | 0.0 | 98.84 Neigh | 0.050427 | 0.050427 | 0.050427 | 0.0 | 0.62 Comm | 0.031654 | 0.031654 | 0.031654 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01255 | | | 0.15 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24594 ave 24594 max 24594 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: 1.72863e+06 ave 1.72863e+06 max 1.72863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1728628 Ave neighs/atom = 668.974 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.61 | 15.61 | 15.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -7531.0326 0 -7531.0326 -942.77797 42508.921 109 0 -7531.1772 0 -7531.1772 -1604.3622 42545.594 Loop time of 0.239653 on 1 procs for 4 steps with 2584 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7531.03263163 -7531.17722584 -7531.17723121 Force two-norm initial, final = 99.2576 0.318911 Force max component initial, final = 91.3147 0.112624 Final line search alpha, max atom move = 0.00226807 0.000255439 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23665 | 0.23665 | 0.23665 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002141 | | | 0.89 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24596 ave 24596 max 24596 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: 1.72876e+06 ave 1.72876e+06 max 1.72876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1728760 Ave neighs/atom = 669.025 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 15.12 | 15.12 | 15.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7531.1772 0 -7531.1772 -1604.3622 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24596 ave 24596 max 24596 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: 1.72762e+06 ave 1.72762e+06 max 1.72762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1727616 Ave neighs/atom = 668.582 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) = 15.12 | 15.12 | 15.12 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 -7531.1772 -7531.1772 51.457849 145.19565 5.6944181 -1604.3622 -1604.3622 4.2516142 -4820.4844 3.1460888 2.6292672 2511.0365 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24596 ave 24596 max 24596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 863808 ave 863808 max 863808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.72762e+06 ave 1.72762e+06 max 1.72762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1727616 Ave neighs/atom = 668.582 Neighbor list builds = 0 Dangerous builds = 0 2584 -7531.17723121141 eV 2.62926718727603 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08