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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -44.8991 0) to (31.746 44.8991 4.9884) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.87888 6.09693 4.9884 Created 650 atoms create_atoms CPU = 0.000526905 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.87888 6.09693 4.9884 Created 650 atoms create_atoms CPU = 0.000385046 secs 650 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1288 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 6.342 | 6.342 | 6.342 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5309.8764 0 -5309.8764 12727.837 64 0 -5384.0234 0 -5384.0234 -7218.6498 Loop time of 1.17857 on 1 procs for 64 steps with 1288 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5309.87640555 -5384.01871969 -5384.02339397 Force two-norm initial, final = 74.4665 0.303435 Force max component initial, final = 19.6921 0.0403367 Final line search alpha, max atom move = 1 0.0403367 Iterations, force evaluations = 64 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 97.80 Neigh | 0.011815 | 0.011815 | 0.011815 | 0.0 | 1.00 Comm | 0.0097387 | 0.0097387 | 0.0097387 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004408 | | | 0.37 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12271 ave 12271 max 12271 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: 490196 ave 490196 max 490196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490196 Ave neighs/atom = 380.587 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.342 | 6.342 | 6.342 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -5384.0234 0 -5384.0234 -7218.6498 14220.576 66 0 -5384.0365 0 -5384.0365 -5277.097 14205.532 Loop time of 0.0421369 on 1 procs for 2 steps with 1288 atoms 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5384.02339397 -5384.03626544 -5384.03646808 Force two-norm initial, final = 32.7043 0.313874 Force max component initial, final = 27.6773 0.0630844 Final line search alpha, max atom move = 0.000415811 2.62312e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041076 | 0.041076 | 0.041076 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007379 | | | 1.75 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12310 ave 12310 max 12310 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: 490808 ave 490808 max 490808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490808 Ave neighs/atom = 381.062 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 6.48 | 6.48 | 6.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5384.0365 0 -5384.0365 -5277.097 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12310 ave 12310 max 12310 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: 490904 ave 490904 max 490904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490904 Ave neighs/atom = 381.137 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) = 6.48 | 6.48 | 6.48 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 -5384.0365 -5384.0365 31.722274 89.798202 4.9868412 -5277.097 -5277.097 -0.41734061 -15823.761 -7.1127845 2.2633088 475.90922 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12310 ave 12310 max 12310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 245452 ave 245452 max 245452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490904 ave 490904 max 490904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490904 Ave neighs/atom = 381.137 Neighbor list builds = 0 Dangerous builds = 0 1288 -5384.036468084 eV 2.26330884178203 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01