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 -33.3559 0) to (11.7921 33.3559 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85556 4.90486 4.04465 Created 138 atoms create_atoms CPU = 0.000248909 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85556 4.90486 4.04465 Created 138 atoms create_atoms CPU = 0.000100136 secs 138 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 = 5 25 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 = 270 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 = 5 25 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) = 4.407 | 4.407 | 4.407 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -379.15286 0 -379.15286 32918.034 65 0 -408.39825 0 -408.39825 1911.7413 Loop time of 0.025799 on 1 procs for 65 steps with 270 atoms 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.152861096 -408.397883672 -408.398249515 Force two-norm initial, final = 63.4454 0.0705341 Force max component initial, final = 15.5317 0.0138861 Final line search alpha, max atom move = 1 0.0138861 Iterations, force evaluations = 65 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023595 | 0.023595 | 0.023595 | 0.0 | 91.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001368 | 0.001368 | 0.001368 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008364 | | | 3.24 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1829 ave 1829 max 1829 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: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 57.4519 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -408.39825 0 -408.39825 1911.7413 3181.8094 68 0 -408.40593 0 -408.40593 1089.6027 3183.859 Loop time of 0.00148892 on 1 procs for 3 steps with 270 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 = -408.398249515 -408.405922224 -408.405930925 Force two-norm initial, final = 7.57103 0.0815609 Force max component initial, final = 7.08562 0.01703 Final line search alpha, max atom move = 0.00399365 6.80119e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 80.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 5.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000217 | | | 14.57 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 57.5556 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 = 5 25 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) = 4.547 | 4.547 | 4.547 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -408.40593 0 -408.40593 1089.6027 Loop time of 1.19209e-06 on 1 procs for 0 steps with 270 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: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 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: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 57.5407 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) = 4.547 | 4.547 | 4.547 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 -408.40593 -408.40593 11.812765 66.711805 4.0401695 1089.6027 1089.6027 5.0832469 3255.1646 8.5603137 2.3059613 213.86828 Loop time of 9.53674e-07 on 1 procs for 0 steps with 270 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: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2138 ave 2138 max 2138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7768 ave 7768 max 7768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 57.5407 Neighbor list builds = 0 Dangerous builds = 0 270 -408.40593092516 eV 2.30596131227182 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00