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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -52.6766 0) to (52.6725 52.6766 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57709 5.57709 4.0398 Created 681 atoms create_atoms CPU = 0.000238895 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57709 5.57709 4.0398 Created 681 atoms create_atoms CPU = 0.000152111 secs 681 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 18 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 22 atoms, new total = 1340 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 = 9 18 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) = 10.61 | 10.61 | 10.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3800.7292 0 -3800.7292 938.29462 528 0 -3846.2582 0 -3846.2582 -8056.1839 Loop time of 10.6395 on 1 procs for 528 steps with 1340 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3800.72922232 -3846.25820751 -3846.25820751 Force two-norm initial, final = 28.6211 1.38381e-05 Force max component initial, final = 5.9481 2.2878e-06 Final line search alpha, max atom move = 1 2.2878e-06 Iterations, force evaluations = 528 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.525 | 10.525 | 10.525 | 0.0 | 98.92 Neigh | 0.018584 | 0.018584 | 0.018584 | 0.0 | 0.17 Comm | 0.070187 | 0.070187 | 0.070187 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02602 | | | 0.24 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15222 ave 15222 max 15222 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: 525686 ave 525686 max 525686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525686 Ave neighs/atom = 392.303 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 : 528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.61 | 10.61 | 10.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 528 0 -3846.2582 0 -3846.2582 -8056.1839 22417.714 1528 0 -3846.5141 0 -3846.5141 -3274.4895 22272.104 Loop time of 20.8499 on 1 procs for 1000 steps with 1340 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 = -3846.25820751 -3846.51409635 -3846.51409635 Force two-norm initial, final = 111.114 0.00776748 Force max component initial, final = 84.7843 0.00397199 Final line search alpha, max atom move = 0.153886 0.000611231 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.343 | 20.343 | 20.343 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1341 | 0.1341 | 0.1341 | 0.0 | 0.64 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3723 | | | 1.79 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15264 ave 15264 max 15264 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: 522840 ave 522840 max 522840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522840 Ave neighs/atom = 390.179 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) 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 = 9 18 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) = 10.13 | 10.13 | 10.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3846.5141 0 -3846.5141 -3274.4895 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15271 ave 15271 max 15271 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: 537180 ave 537180 max 537180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537180 Ave neighs/atom = 400.881 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.13 | 10.13 | 10.13 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 -3846.5141 -3846.5141 52.495745 105.35313 4.0270746 -3274.4895 -3274.4895 0.28477172 -9823.9431 0.18966571 2.5371368 625.44446 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15271 ave 15271 max 15271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268590 ave 268590 max 268590 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537180 ave 537180 max 537180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537180 Ave neighs/atom = 400.881 Neighbor list builds = 0 Dangerous builds = 0 1340 -3846.51409635399 eV 2.53713681751216 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31