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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -62.8582 0) to (31.4273 62.8582 3.65334) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09631 5.09631 3.65334 Created 594 atoms create_atoms CPU = 0.00032115 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09631 5.09631 3.65334 Created 594 atoms create_atoms CPU = 0.0002141 secs 594 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 29 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1180 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.486 | 5.486 | 5.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3794.2322 0 -3794.2322 10641.91 42 0 -3848.0331 0 -3848.0331 -3164.5045 Loop time of 0.336468 on 1 procs for 42 steps with 1180 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3794.23222169 -3848.03006518 -3848.03311581 Force two-norm initial, final = 41.8389 0.251456 Force max component initial, final = 11.7077 0.0458168 Final line search alpha, max atom move = 1 0.0458168 Iterations, force evaluations = 42 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32333 | 0.32333 | 0.32333 | 0.0 | 96.09 Neigh | 0.0068381 | 0.0068381 | 0.0068381 | 0.0 | 2.03 Comm | 0.004199 | 0.004199 | 0.004199 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002105 | | | 0.63 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10345 ave 10345 max 10345 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: 263876 ave 263876 max 263876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263876 Ave neighs/atom = 223.624 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -3848.0331 0 -3848.0331 -3164.5045 14434.065 45 0 -3848.0585 0 -3848.0585 -2199.509 14423.436 Loop time of 0.027514 on 1 procs for 3 steps with 1180 atoms 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3848.03311581 -3848.05817867 -3848.05854176 Force two-norm initial, final = 27.986 2.27825 Force max component initial, final = 27.9838 2.1705 Final line search alpha, max atom move = 0.0002905 0.00063053 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026349 | 0.026349 | 0.026349 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008528 | | | 3.10 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10350 ave 10350 max 10350 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: 264304 ave 264304 max 264304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264304 Ave neighs/atom = 223.986 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.624 | 5.624 | 5.624 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3848.0585 0 -3848.0585 -2199.509 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1180 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 | | 1.192e-06 | | |100.00 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10350 ave 10350 max 10350 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: 264336 ave 264336 max 264336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264336 Ave neighs/atom = 224.014 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) = 5.624 | 5.624 | 5.624 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 -3848.0585 -3848.0585 31.371487 125.71632 3.6571432 -2199.509 -2199.509 70.756057 -6910.6359 241.35285 2.3020056 278.89975 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1180 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: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10350 ave 10350 max 10350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132168 ave 132168 max 132168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264336 ave 264336 max 264336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264336 Ave neighs/atom = 224.014 Neighbor list builds = 0 Dangerous builds = 0 1180 -3848.05854175806 eV 2.30200559890267 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00