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 = 3.52 3.52 3.52 Created orthogonal box = (0 -44.5284 0) to (11.1312 44.5284 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45249 4.45249 3.52 Created 162 atoms create_atoms CPU = 0.000198126 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45249 4.45249 3.52 Created 162 atoms create_atoms CPU = 8.41618e-05 secs 162 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 27 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 316 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1385.0319 0 -1385.0319 14744.114 55 0 -1399.6722 0 -1399.6722 -9743.5977 Loop time of 0.103009 on 1 procs for 55 steps with 316 atoms 106.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1385.03192589 -1399.67107229 -1399.67221084 Force two-norm initial, final = 38.9762 0.108055 Force max component initial, final = 14.698 0.017911 Final line search alpha, max atom move = 1 0.017911 Iterations, force evaluations = 55 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098471 | 0.098471 | 0.098471 | 0.0 | 95.59 Neigh | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 1.10 Comm | 0.0023422 | 0.0023422 | 0.0023422 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00106 | | | 1.03 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 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: 41576 ave 41576 max 41576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41576 Ave neighs/atom = 131.57 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) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -1399.6722 0 -1399.6722 -9743.5977 3489.412 59 0 -1399.7259 0 -1399.7259 -918.56234 3472.0174 Loop time of 0.0072341 on 1 procs for 4 steps with 316 atoms 138.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1399.67221084 -1399.72591246 -1399.72592757 Force two-norm initial, final = 30.4325 0.202301 Force max component initial, final = 22.4686 0.160809 Final line search alpha, max atom move = 0.0127143 0.00204457 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0066226 | 0.0066226 | 0.0066226 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004797 | | | 6.63 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361 ave 3361 max 3361 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: 41600 ave 41600 max 41600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41600 Ave neighs/atom = 131.646 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1399.7259 0 -1399.7259 -918.56234 Loop time of 1.90735e-06 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361 ave 3361 max 3361 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: 41612 ave 41612 max 41612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41612 Ave neighs/atom = 131.684 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) = 4.588 | 4.588 | 4.588 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 -1399.7259 -1399.7259 11.103246 89.056775 3.5112759 -918.56234 -918.56234 -13.658968 -2816.0501 74.022077 2.2902665 165.32209 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361 ave 3361 max 3361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20806 ave 20806 max 20806 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41612 ave 41612 max 41612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41612 Ave neighs/atom = 131.684 Neighbor list builds = 0 Dangerous builds = 0 316 -1399.72592756889 eV 2.29026648365282 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00