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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -40.8996 0) to (6.2609 40.8996 8.85424) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2609 5.112 5.90283 Created 198 atoms create_atoms CPU = 0.000256062 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2609 5.112 5.90283 Created 198 atoms create_atoms CPU = 0.000123978 secs 198 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 3 30 4 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 372 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 3 30 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1302.0554 0 -1302.0554 -8754.7858 41 0 -1314.048 0 -1314.048 -39901.367 Loop time of 0.0620739 on 1 procs for 41 steps with 372 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1302.05537221 -1314.04716143 -1314.0480106 Force two-norm initial, final = 1.5315 0.0595337 Force max component initial, final = 0.195806 0.00385093 Final line search alpha, max atom move = 1 0.00385093 Iterations, force evaluations = 41 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060256 | 0.060256 | 0.060256 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000762 | | | 1.23 Nlocal: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 19560 ave 19560 max 19560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19560 Ave neighs/atom = 52.5806 Neighbor list builds = 0 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -1314.048 0 -1314.048 -39901.367 4534.581 54 0 -1314.8998 0 -1314.8998 -14131.635 4445.3127 Loop time of 0.012794 on 1 procs for 13 steps with 372 atoms 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.0480106 -1314.89947776 -1314.89981553 Force two-norm initial, final = 118.862 0.0644248 Force max component initial, final = 88.5564 0.00712931 Final line search alpha, max atom move = 0.000459807 3.2781e-06 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011806 | 0.011806 | 0.011806 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007689 | | | 6.01 Nlocal: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2106 ave 2106 max 2106 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: 20088 ave 20088 max 20088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20088 Ave neighs/atom = 54 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 3 30 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.57 | 4.57 | 4.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1278.9844 0 1278.9844 -14131.635 Loop time of 1.90735e-06 on 1 procs for 0 steps with 372 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: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 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: 20088 ave 20088 max 20088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20088 Ave neighs/atom = 54 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) = 4.57 | 4.57 | 4.57 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 1278.9844 -1314.8998 6.211659 81.799229 8.7487398 -14131.635 -14131.635 -2.5493331 -42391.58 -0.77495907 2.532452 0.006077127 Loop time of 9.53674e-07 on 1 procs for 0 steps with 372 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: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10044 ave 10044 max 10044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20088 ave 20088 max 20088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20088 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 372 1278.98435024649 eV 2.53245203139133 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00