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 = 3.61503 3.61503 3.61503 Created orthogonal box = (0 -44.2786 0) to (6.26142 44.2786 5.11243) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26142 5.90333 5.11243 Created 122 atoms create_atoms CPU = 0.000187874 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26142 5.90333 5.11243 Created 122 atoms create_atoms CPU = 9.5129e-05 secs 122 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 2 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 7.77721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 240 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 2 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.77721 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) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -838.70356 0 -838.70356 17312.883 55 0 -847.37329 0 -847.37329 3549.5786 Loop time of 0.0860159 on 1 procs for 55 steps with 240 atoms 104.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -838.703560131 -847.372594255 -847.373294039 Force two-norm initial, final = 20.1998 0.0799923 Force max component initial, final = 6.569 0.0133458 Final line search alpha, max atom move = 1 0.0133458 Iterations, force evaluations = 55 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082614 | 0.082614 | 0.082614 | 0.0 | 96.04 Neigh | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 1.03 Comm | 0.0018053 | 0.0018053 | 0.0018053 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000715 | | | 0.83 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 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: 41496 ave 41496 max 41496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41496 Ave neighs/atom = 172.9 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -847.37329 0 -847.37329 3549.5786 2834.8102 58 0 -847.38865 0 -847.38865 -585.19244 2843.2323 Loop time of 0.00434089 on 1 procs for 3 steps with 240 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -847.373294039 -847.387884399 -847.388649845 Force two-norm initial, final = 12.4329 0.764222 Force max component initial, final = 11.4879 0.676554 Final line search alpha, max atom move = 0.000528969 0.000357876 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.004051 | 0.004051 | 0.004051 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002029 | | | 4.67 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 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: 41464 ave 41464 max 41464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41464 Ave neighs/atom = 172.767 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 2 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.77721 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) = 4.612 | 4.612 | 4.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -847.38865 0 -847.38865 -585.19244 Loop time of 1.19209e-06 on 1 procs for 0 steps with 240 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 | | 1.192e-06 | | |100.00 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 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: 41432 ave 41432 max 41432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41432 Ave neighs/atom = 172.633 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) = 4.612 | 4.612 | 4.612 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 -847.38865 -847.38865 6.2779863 88.557125 5.1140912 -585.19244 -585.19244 -195.26484 -1178.9471 -381.36534 2.4177027 174.57183 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20716 ave 20716 max 20716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41432 ave 41432 max 41432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41432 Ave neighs/atom = 172.633 Neighbor list builds = 0 Dangerous builds = 0 240 -847.388649845353 eV 2.41770267354223 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00