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 = 3.70049 3.70049 3.70049 Created orthogonal box = (0 -69.8243 0) to (34.9103 69.8243 3.70049) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09926 5.09926 3.70049 Created 714 atoms create_atoms CPU = 0.000339031 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09926 5.09926 3.70049 Created 714 atoms create_atoms CPU = 0.000217915 secs 714 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 = 13 52 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 12 atoms, new total = 1416 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 = 13 52 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) = 4.667 | 4.667 | 4.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2095.8364 0 -2095.8364 4633.6798 79 0 -2120.4121 0 -2120.4121 -3310.2928 Loop time of 0.132526 on 1 procs for 79 steps with 1416 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 = -2095.83636557 -2120.410164 -2120.41213225 Force two-norm initial, final = 30.5454 0.18034 Force max component initial, final = 7.86166 0.0536538 Final line search alpha, max atom move = 1 0.0536538 Iterations, force evaluations = 79 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12344 | 0.12344 | 0.12344 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004873 | 0.004873 | 0.004873 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004209 | | | 3.18 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5589 ave 5589 max 5589 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: 75980 ave 75980 max 75980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75980 Ave neighs/atom = 53.6582 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.667 | 4.667 | 4.667 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -2120.4121 0 -2120.4121 -3310.2928 18040.53 81 0 -2120.4373 0 -2120.4373 -1322.5341 18007.691 Loop time of 0.00380993 on 1 procs for 2 steps with 1416 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2120.41213225 -2120.43673394 -2120.43727464 Force two-norm initial, final = 38.2036 2.19597 Force max component initial, final = 32.4942 2.17235 Final line search alpha, max atom move = 0.000217045 0.000471498 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0032651 | 0.0032651 | 0.0032651 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004208 | | | 11.05 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5583 ave 5583 max 5583 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: 76072 ave 76072 max 76072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76072 Ave neighs/atom = 53.7232 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 = 13 52 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) = 4.805 | 4.805 | 4.805 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2120.4373 0 -2120.4373 -1322.5341 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5583 ave 5583 max 5583 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: 76092 ave 76092 max 76092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76092 Ave neighs/atom = 53.7373 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) = 4.805 | 4.805 | 4.805 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 -2120.4373 -2120.4373 34.867353 139.64866 3.6983012 -1322.5341 -1322.5341 23.397787 -4184.1642 193.16407 2.3312668 135.85591 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5583 ave 5583 max 5583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38046 ave 38046 max 38046 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76092 ave 76092 max 76092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76092 Ave neighs/atom = 53.7373 Neighbor list builds = 0 Dangerous builds = 0 1416 -2120.4372746356 eV 2.33126680931584 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00