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 = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -41.9021 0) to (14.8135 41.9021 4.46644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38673 4.76124 4.46644 Created 178 atoms create_atoms CPU = 0.000267982 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38673 4.76124 4.46644 Created 178 atoms create_atoms CPU = 0.000110149 secs 178 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 20 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 356 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.465 | 4.465 | 4.465 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1880.7867 0 -1880.7867 238623.64 52 0 -2249.6347 0 -2249.6347 50136.534 Loop time of 0.113257 on 1 procs for 52 steps with 356 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1880.78666985 -2249.63255764 -2249.63469635 Force two-norm initial, final = 397.829 0.27491 Force max component initial, final = 86.9636 0.0314148 Final line search alpha, max atom move = 1 0.0314148 Iterations, force evaluations = 52 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10821 | 0.10821 | 0.10821 | 0.0 | 95.54 Neigh | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 1.52 Comm | 0.0022779 | 0.0022779 | 0.0022779 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001048 | | | 0.93 Nlocal: 356 ave 356 max 356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 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: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 167.034 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) = 4.465 | 4.465 | 4.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -2249.6347 0 -2249.6347 50136.534 5544.7979 70 0 -2252.6779 0 -2252.6779 -8291.8928 5656.5773 Loop time of 0.0177341 on 1 procs for 18 steps with 356 atoms 112.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2249.63469635 -2252.67773284 -2252.67793587 Force two-norm initial, final = 361.133 1.64611 Force max component initial, final = 344.291 0.982063 Final line search alpha, max atom move = 0.000540938 0.000531235 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016333 | 0.016333 | 0.016333 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00104 | | | 5.86 Nlocal: 356 ave 356 max 356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4178 ave 4178 max 4178 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 166.787 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2252.6779 0 -2252.6779 -8291.8928 Loop time of 9.53674e-07 on 1 procs for 0 steps with 356 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: 356 ave 356 max 356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 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: 59008 ave 59008 max 59008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59008 Ave neighs/atom = 165.753 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) = 4.603 | 4.603 | 4.603 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 -2252.6779 -2252.6779 14.858828 83.80421 4.5425879 -8291.8928 -8291.8928 279.01169 -25172.912 18.221595 2.5250863 427.78318 Loop time of 9.53674e-07 on 1 procs for 0 steps with 356 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: 356 ave 356 max 356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29504 ave 29504 max 29504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59008 ave 59008 max 59008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59008 Ave neighs/atom = 165.753 Neighbor list builds = 0 Dangerous builds = 0 356 -2252.67793587433 eV 2.52508629919888 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00