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 = 3.52401 3.52401 3.52401 Created orthogonal box = (0 -43.4504 0) to (15.3608 43.4504 4.9837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65924 4.57336 4.9837 Created 306 atoms create_atoms CPU = 0.000268936 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65924 4.57336 4.9837 Created 306 atoms create_atoms CPU = 0.000142097 secs 306 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 5 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 604 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 5 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 4.932 | 4.932 | 4.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2708.4162 0 -2708.4162 9772.6935 18 0 -2724.1867 0 -2724.1867 -496.36044 Loop time of 0.0898619 on 1 procs for 18 steps with 604 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2708.41624781 -2724.18422535 -2724.18674684 Force two-norm initial, final = 26.4053 0.158837 Force max component initial, final = 7.38959 0.018451 Final line search alpha, max atom move = 1 0.018451 Iterations, force evaluations = 18 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088166 | 0.088166 | 0.088166 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005991 | | | 0.67 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060 ave 5060 max 5060 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: 105304 ave 105304 max 105304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105304 Ave neighs/atom = 174.344 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.932 | 4.932 | 4.932 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -2724.1867 0 -2724.1867 -496.36044 6652.5845 19 0 -2724.189 0 -2724.189 -1356.3186 6655.7721 Loop time of 0.00847197 on 1 procs for 1 steps with 604 atoms 118.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2724.18674684 -2724.18674684 -2724.18900844 Force two-norm initial, final = 7.5292 1.77538 Force max component initial, final = 7.39506 1.73368 Final line search alpha, max atom move = 0.000135225 0.000234438 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0081401 | 0.0081401 | 0.0081401 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002398 | | | 2.83 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060 ave 5060 max 5060 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: 105184 ave 105184 max 105184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105184 Ave neighs/atom = 174.146 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 5 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.07 | 5.07 | 5.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2724.189 0 -2724.189 -1356.3186 Loop time of 9.53674e-07 on 1 procs for 0 steps with 604 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: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060 ave 5060 max 5060 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: 105168 ave 105168 max 105168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105168 Ave neighs/atom = 174.119 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) = 5.07 | 5.07 | 5.07 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 -2724.189 -2724.189 15.369895 86.900887 4.9831428 -1356.3186 -1356.3186 -83.741659 -3567.929 -417.28528 2.3520064 221.8068 Loop time of 9.53674e-07 on 1 procs for 0 steps with 604 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: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52584 ave 52584 max 52584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105168 ave 105168 max 105168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105168 Ave neighs/atom = 174.119 Neighbor list builds = 0 Dangerous builds = 0 604 -2724.18900844034 eV 2.35200639537935 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00