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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -32.9632 0) to (23.3065 32.9632 4.05714) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.53129 4.49459 4.05714 Created 266 atoms create_atoms CPU = 0.000281811 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.53129 4.49459 4.05714 Created 266 atoms create_atoms CPU = 0.000140905 secs 266 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 13 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 527 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.325 | 5.325 | 5.325 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2069.4121 0 -2069.4121 41925.397 126 0 -2159.5977 0 -2159.5977 5344.32 Loop time of 1.05245 on 1 procs for 126 steps with 527 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2069.41207228 -2159.5955687 -2159.59766705 Force two-norm initial, final = 135.386 0.214918 Force max component initial, final = 41.0112 0.036118 Final line search alpha, max atom move = 1 0.036118 Iterations, force evaluations = 126 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0291 | 1.0291 | 1.0291 | 0.0 | 97.78 Neigh | 0.0086162 | 0.0086162 | 0.0086162 | 0.0 | 0.82 Comm | 0.010778 | 0.010778 | 0.010778 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003978 | | | 0.38 Nlocal: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7291 ave 7291 max 7291 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: 202568 ave 202568 max 202568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202568 Ave neighs/atom = 384.38 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 : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.325 | 5.325 | 5.325 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126 0 -2159.5977 0 -2159.5977 5344.32 6233.8489 135 0 -2159.7933 0 -2159.7933 306.63228 6252.4413 Loop time of 0.037847 on 1 procs for 9 steps with 527 atoms 105.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.59766705 -2159.79281664 -2159.79326707 Force two-norm initial, final = 40.0111 0.653128 Force max component initial, final = 33.9622 0.263209 Final line search alpha, max atom move = 0.000710138 0.000186915 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036533 | 0.036533 | 0.036533 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009367 | | | 2.48 Nlocal: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7309 ave 7309 max 7309 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: 203376 ave 203376 max 203376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203376 Ave neighs/atom = 385.913 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.462 | 5.462 | 5.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2159.7933 0 -2159.7933 306.63228 Loop time of 1.19209e-06 on 1 procs for 0 steps with 527 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: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 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: 202194 ave 202194 max 202194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202194 Ave neighs/atom = 383.67 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) = 5.462 | 5.462 | 5.462 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 -2159.7933 -2159.7933 23.502676 65.926438 4.0352709 306.63228 306.63228 -68.01454 990.38127 -2.4698848 2.3048873 615.4339 Loop time of 1.90735e-06 on 1 procs for 0 steps with 527 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: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101097 ave 101097 max 101097 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202194 ave 202194 max 202194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202194 Ave neighs/atom = 383.67 Neighbor list builds = 0 Dangerous builds = 0 527 -2159.79326706789 eV 2.30488726801456 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01