LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -69.0361 0) to (34.5161 69.0361 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.20105 5.20105 4.0398 Created 586 atoms create_atoms CPU = 0.000221014 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.20105 5.20105 4.0398 Created 586 atoms create_atoms CPU = 0.00010705 secs 586 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 24 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1154 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.336 | 6.336 | 6.336 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3293.4586 0 -3293.4586 -500.58422 575 0 -3313.5644 0 -3313.5644 -5963.6965 Loop time of 12.3554 on 1 procs for 575 steps with 1154 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3293.45860397 -3313.56436012 -3313.56436012 Force two-norm initial, final = 14.0675 2.00605e-05 Force max component initial, final = 3.20374 3.59495e-06 Final line search alpha, max atom move = 1 3.59495e-06 Iterations, force evaluations = 575 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.206 | 12.206 | 12.206 | 0.0 | 98.79 Neigh | 0.018419 | 0.018419 | 0.018419 | 0.0 | 0.15 Comm | 0.095464 | 0.095464 | 0.095464 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03525 | | | 0.29 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14446 ave 14446 max 14446 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: 458900 ave 458900 max 458900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458900 Ave neighs/atom = 397.66 Neighbor list builds = 2 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 : 575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.336 | 6.336 | 6.336 Mbytes Step Temp E_pair E_mol TotEng Press Volume 575 0 -3313.5644 0 -3313.5644 -5963.6965 19252.51 1575 0 -3313.8052 0 -3313.8052 -886.66121 19120.235 Loop time of 22.0346 on 1 procs for 1000 steps with 1154 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3313.56436012 -3313.80515678 -3313.80516801 Force two-norm initial, final = 95.17 0.265549 Force max component initial, final = 76.2268 0.231213 Final line search alpha, max atom move = 0.0663408 0.0153389 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.436 | 21.436 | 21.436 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.68 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4489 | | | 2.04 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14428 ave 14428 max 14428 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: 458196 ave 458196 max 458196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458196 Ave neighs/atom = 397.05 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.472 | 6.472 | 6.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3313.8052 0 -3313.8052 -886.66121 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1154 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: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 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: 467784 ave 467784 max 467784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467784 Ave neighs/atom = 405.359 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.472 | 6.472 | 6.472 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 -3313.8052 -3313.8052 34.268409 138.07229 4.0410362 -886.66121 -886.66121 -19.235482 -2631.118 -9.6301646 2.5579063 532.4701 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1154 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: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233892 ave 233892 max 233892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467784 ave 467784 max 467784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467784 Ave neighs/atom = 405.359 Neighbor list builds = 0 Dangerous builds = 0 1154 -3313.80516800661 eV 2.55790630652248 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34