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 = 2.86 2.86 2.86 Created orthogonal box = (0 -30.4051 0) to (30.4022 30.4051 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03569 4.03569 2.86 Created 227 atoms create_atoms CPU = 0.000204086 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03569 4.03569 2.86 Created 227 atoms create_atoms CPU = 7.10487e-05 secs 227 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 12 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 448 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 12 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -638.35153 0 -638.35153 24551.554 74 0 -681.23141 0 -681.23141 -7673.1377 Loop time of 0.048532 on 1 procs for 74 steps with 448 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -638.35152835 -681.230944136 -681.23141327 Force two-norm initial, final = 88.8716 0.0954037 Force max component initial, final = 32.3007 0.0297594 Final line search alpha, max atom move = 1 0.0297594 Iterations, force evaluations = 74 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044564 | 0.044564 | 0.044564 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025091 | 0.0025091 | 0.0025091 | 0.0 | 5.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001459 | | | 3.01 Nlocal: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3152 ave 3152 max 3152 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: 25734 ave 25734 max 25734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25734 Ave neighs/atom = 57.442 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -681.23141 0 -681.23141 -7673.1377 5287.4626 82 0 -681.36977 0 -681.36977 -2052.5746 5264.6171 Loop time of 0.00402904 on 1 procs for 8 steps with 448 atoms 248.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -681.23141327 -681.369529861 -681.369769305 Force two-norm initial, final = 37.4502 0.190659 Force max component initial, final = 37.4437 0.0865005 Final line search alpha, max atom move = 0.000903899 7.81877e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0032427 | 0.0032427 | 0.0032427 | 0.0 | 80.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 4.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006156 | | | 15.28 Nlocal: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 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: 25962 ave 25962 max 25962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25962 Ave neighs/atom = 57.9509 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 12 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -681.36977 0 -681.36977 -2052.5746 Loop time of 9.53674e-07 on 1 procs for 0 steps with 448 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: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 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: 25970 ave 25970 max 25970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25970 Ave neighs/atom = 57.9688 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) = 4.576 | 4.576 | 4.576 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 -681.36977 -681.36977 30.492755 60.81015 2.8391874 -2052.5746 -2052.5746 26.403029 -6208.1282 24.001213 2.2991054 131.66448 Loop time of 2.14577e-06 on 1 procs for 0 steps with 448 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 | | 2.146e-06 | | |100.00 Nlocal: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25970 ave 25970 max 25970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25970 Ave neighs/atom = 57.9688 Neighbor list builds = 0 Dangerous builds = 0 448 -681.369769304898 eV 2.29910543515036 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00