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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -66.7619 0) to (66.7578 66.7619 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.36012 5.36012 4.03299 Created 1098 atoms create_atoms CPU = 0.000306845 secs 1098 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.36012 5.36012 4.03299 Created 1098 atoms create_atoms CPU = 0.000207901 secs 1098 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2168 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 14.39 | 14.39 | 14.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6253.1804 0 -6253.1804 551.32594 342 0 -6301.2452 0 -6301.2452 -5372.7475 Loop time of 19.3775 on 1 procs for 342 steps with 2168 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 = -6253.18037199 -6301.24515638 -6301.24515638 Force two-norm initial, final = 30.7044 3.73805e-05 Force max component initial, final = 6.01182 3.27475e-06 Final line search alpha, max atom move = 1 3.27475e-06 Iterations, force evaluations = 342 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.242 | 19.242 | 19.242 | 0.0 | 99.30 Neigh | 0.021171 | 0.021171 | 0.021171 | 0.0 | 0.11 Comm | 0.085869 | 0.085869 | 0.085869 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02855 | | | 0.15 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27296 ave 27296 max 27296 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: 1.44026e+06 ave 1.44026e+06 max 1.44026e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1440264 Ave neighs/atom = 664.328 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 : 342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.39 | 14.39 | 14.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 342 0 -6301.2452 0 -6301.2452 -5372.7475 35949.077 1342 0 -6301.5449 0 -6301.5449 -1525.273 35759.843 Loop time of 60.3187 on 1 procs for 1000 steps with 2168 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 = -6301.24515638 -6301.54471386 -6301.54487443 Force two-norm initial, final = 145.475 1.05595 Force max component initial, final = 116.972 0.842599 Final line search alpha, max atom move = 0.00133671 0.00112631 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.408 | 59.408 | 59.408 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24775 | 0.24775 | 0.24775 | 0.0 | 0.41 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6629 | | | 1.10 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27320 ave 27320 max 27320 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: 1.4353e+06 ave 1.4353e+06 max 1.4353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1435304 Ave neighs/atom = 662.041 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 13.9 | 13.9 | 13.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6301.5449 0 -6301.5449 -1525.273 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27352 ave 27352 max 27352 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: 1.43979e+06 ave 1.43979e+06 max 1.43979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1439792 Ave neighs/atom = 664.111 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) = 13.9 | 13.9 | 13.9 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 -6301.5449 -6301.5449 66.488466 133.52374 4.0280123 -1525.273 -1525.273 -37.599303 -4509.8029 -28.416869 2.5195324 986.60395 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27352 ave 27352 max 27352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719896 ave 719896 max 719896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.43979e+06 ave 1.43979e+06 max 1.43979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1439792 Ave neighs/atom = 664.111 Neighbor list builds = 0 Dangerous builds = 0 2168 -6301.54487442502 eV 2.51953242343813 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:20