LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -36.9628 0) to (13.0672 36.9628 4.48201) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38061 5.43523 4.48201 Created 138 atoms create_atoms CPU = 0.000381947 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38061 5.43523 4.48201 Created 138 atoms create_atoms CPU = 0.00024581 secs 138 atoms in group lower Displacing atoms ... 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 23 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 272 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.414 | 4.414 | 4.414 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2905.477 0 -2905.477 25529.93 33 0 -2938.6185 0 -2938.6185 12025.658 Loop time of 3.42649 on 1 procs for 33 steps with 272 atoms 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2905.47702872 -2938.61576633 -2938.61851713 Force two-norm initial, final = 69.9599 0.213101 Force max component initial, final = 24.0449 0.0624008 Final line search alpha, max atom move = 1 0.0624008 Iterations, force evaluations = 33 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4246 | 3.4246 | 3.4246 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000818 | | | 0.02 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2013 ave 2013 max 2013 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: 17660 ave 17660 max 17660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17660 Ave neighs/atom = 64.9265 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.414 | 4.414 | 4.414 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -2938.6185 0 -2938.6185 12025.658 4329.6135 36 0 -2938.6539 0 -2938.6539 4583.1965 4341.782 Loop time of 0.269421 on 1 procs for 3 steps with 272 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2938.61851713 -2938.65318795 -2938.65394308 Force two-norm initial, final = 33.0047 0.228306 Force max component initial, final = 27.4035 0.0539664 Final line search alpha, max atom move = 0.000378608 2.04321e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26906 | 0.26906 | 0.26906 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002732 | | | 0.10 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1977 ave 1977 max 1977 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: 17476 ave 17476 max 17476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17476 Ave neighs/atom = 64.25 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.552 | 4.552 | 4.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2938.6539 0 -2938.6539 4583.1965 Loop time of 9.53674e-07 on 1 procs for 0 steps with 272 atoms 419.4% 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1977 ave 1977 max 1977 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: 17472 ave 17472 max 17472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17472 Ave neighs/atom = 64.2353 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) = 4.552 | 4.552 | 4.552 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 -2938.6539 -2938.6539 13.095193 73.925514 4.4849931 4583.1965 4583.1965 -4.5430077 13747.839 6.2930915 2.4341604 256.53467 Loop time of 1.90735e-06 on 1 procs for 0 steps with 272 atoms 157.3% 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1977 ave 1977 max 1977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8736 ave 8736 max 8736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17472 ave 17472 max 17472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17472 Ave neighs/atom = 64.2353 Neighbor list builds = 0 Dangerous builds = 0 272 -1482.20119442994 eV 2.43416040362743 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03