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 = 2.81478 2.81478 2.81478 Created orthogonal box = (0 -34.8197 0) to (11.6056 34.8197 2.81478) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.41342 3.41342 2.81478 Created 103 atoms create_atoms CPU = 6.38962e-05 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.41342 3.41342 2.81478 Created 103 atoms create_atoms CPU = 2.59876e-05 secs 103 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 = 4 19 1 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 2 atoms, new total = 204 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 = 4 19 1 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) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -804.3052 0 -804.3052 71217.973 24 0 -836.3244 0 -836.3244 6987.1713 Loop time of 0.0388761 on 1 procs for 24 steps with 204 atoms 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -804.30519935 -836.323826269 -836.324396449 Force two-norm initial, final = 93.6244 0.0948788 Force max component initial, final = 34.1833 0.0270176 Final line search alpha, max atom move = 1 0.0270176 Iterations, force evaluations = 24 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037534 | 0.037534 | 0.037534 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003881 | | | 1.00 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3192 ave 3192 max 3192 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: 34040 ave 34040 max 34040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34040 Ave neighs/atom = 166.863 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -836.3244 0 -836.3244 6987.1713 2274.9301 29 0 -836.35119 0 -836.35119 622.79383 2282.6185 Loop time of 0.00473094 on 1 procs for 5 steps with 204 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 = -836.324396449 -836.350955749 -836.351192791 Force two-norm initial, final = 15.2781 0.825341 Force max component initial, final = 14.1873 0.79018 Final line search alpha, max atom move = 0.000819113 0.000647246 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0043619 | 0.0043619 | 0.0043619 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002656 | | | 5.61 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3192 ave 3192 max 3192 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: 33884 ave 33884 max 33884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33884 Ave neighs/atom = 166.098 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 19 1 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -836.35119 0 -836.35119 622.79383 Loop time of 9.53674e-07 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3192 ave 3192 max 3192 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: 33876 ave 33876 max 33876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33876 Ave neighs/atom = 166.059 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) = 4.557 | 4.557 | 4.557 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 -836.35119 -836.35119 11.652147 69.63941 2.8130165 622.79383 622.79383 -96.259783 2518.9233 -554.28205 2.2516341 153.82811 Loop time of 0 on 1 procs for 0 steps with 204 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 | | 0 | | | 0.00 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16938 ave 16938 max 16938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33876 ave 33876 max 33876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33876 Ave neighs/atom = 166.059 Neighbor list builds = 0 Dangerous builds = 0 204 -836.351192790675 eV 2.25163414679195 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00