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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -37.4708 0) to (3.31169 37.4708 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.31169 4.68343 4.68343 Created 66 atoms create_atoms CPU = 0.000121117 secs 66 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.31169 4.68343 4.68343 Created 66 atoms create_atoms CPU = 5.6982e-05 secs 66 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 1 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 129 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 1 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.484 | 4.484 | 4.484 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -381.6563 0 -381.6563 408011.8 44 0 -494.49791 0 -494.49791 126654.73 Loop time of 0.0645921 on 1 procs for 44 steps with 129 atoms 108.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.656301014 -494.497490677 -494.497914406 Force two-norm initial, final = 179.383 0.134645 Force max component initial, final = 57.0211 0.0305142 Final line search alpha, max atom move = 1 0.0305142 Iterations, force evaluations = 44 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062027 | 0.062027 | 0.062027 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019503 | 0.0019503 | 0.0019503 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006151 | | | 0.95 Nlocal: 129 ave 129 max 129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3885 ave 3885 max 3885 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: 25856 ave 25856 max 25856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25856 Ave neighs/atom = 200.434 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.484 | 4.484 | 4.484 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -494.49791 0 -494.49791 126654.73 1162.3488 778 0 -514.44212 0 -514.44212 22091.492 1453.5223 Loop time of 0.583869 on 1 procs for 734 steps with 129 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -494.497914406 -514.441637746 -514.442121298 Force two-norm initial, final = 80.1287 0.709004 Force max component initial, final = 64.5715 0.462523 Final line search alpha, max atom move = 0.001136 0.000525425 Iterations, force evaluations = 734 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5232 | 0.5232 | 0.5232 | 0.0 | 89.61 Neigh | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.07 Comm | 0.015502 | 0.015502 | 0.015502 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04475 | | | 7.66 Nlocal: 129 ave 129 max 129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2831 ave 2831 max 2831 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: 19930 ave 19930 max 19930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19930 Ave neighs/atom = 154.496 Neighbor list builds = 1 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 2 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.605 | 4.605 | 4.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -514.44212 0 -514.44212 22091.492 Loop time of 1.90735e-06 on 1 procs for 0 steps with 129 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: 129 ave 129 max 129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3126 ave 3126 max 3126 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: 20152 ave 20152 max 20152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20152 Ave neighs/atom = 156.217 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) = 4.605 | 4.605 | 4.605 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 -514.44212 -514.44212 3.9867888 74.941561 4.8649205 22091.492 22091.492 613.75668 65482.984 177.73583 2.2529444 566.11989 Loop time of 1.90735e-06 on 1 procs for 0 steps with 129 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: 129 ave 129 max 129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3126 ave 3126 max 3126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10076 ave 10076 max 10076 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20152 ave 20152 max 20152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20152 Ave neighs/atom = 156.217 Neighbor list builds = 0 Dangerous builds = 0 129 -514.442121298144 eV 2.25294440191019 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00