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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -43.7404 0) to (35.711 43.7404 8.83617) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10157 5.058 5.89078 Created 1183 atoms create_atoms CPU = 0.000486851 secs 1183 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10157 5.058 5.89078 Created 1183 atoms create_atoms CPU = 0.000340939 secs 1183 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 15 2 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2320 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 14.4 | 14.4 | 14.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8055.2448 0 -8055.2448 2023.2258 49 0 -8134.0826 0 -8134.0826 -10957.387 Loop time of 2.91552 on 1 procs for 49 steps with 2320 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 = -8055.24478304 -8134.07463862 -8134.08262067 Force two-norm initial, final = 49.0489 0.361953 Force max component initial, final = 6.85026 0.0263018 Final line search alpha, max atom move = 1 0.0263018 Iterations, force evaluations = 49 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8636 | 2.8636 | 2.8636 | 0.0 | 98.22 Neigh | 0.036567 | 0.036567 | 0.036567 | 0.0 | 1.25 Comm | 0.010245 | 0.010245 | 0.010245 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005062 | | | 0.17 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16288 ave 16288 max 16288 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: 1.44424e+06 ave 1.44424e+06 max 1.44424e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1444238 Ave neighs/atom = 622.516 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.4 | 14.4 | 14.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -8134.0826 0 -8134.0826 -10957.387 27604.442 53 0 -8134.6064 0 -8134.6064 -2694.214 27435.824 Loop time of 0.170574 on 1 procs for 4 steps with 2320 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8134.08262067 -8134.59925211 -8134.60639096 Force two-norm initial, final = 239.65 0.664353 Force max component initial, final = 187.349 0.417073 Final line search alpha, max atom move = 4.63891e-05 1.93476e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16848 | 0.16848 | 0.16848 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001572 | | | 0.92 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16417 ave 16417 max 16417 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: 1.44668e+06 ave 1.44668e+06 max 1.44668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1446676 Ave neighs/atom = 623.567 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 13.91 | 13.91 | 13.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8134.6064 0 -8134.6064 -2694.214 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2320 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 | | 2.146e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16424 ave 16424 max 16424 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: 1.44909e+06 ave 1.44909e+06 max 1.44909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1449092 Ave neighs/atom = 624.609 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) = 13.91 | 13.91 | 13.91 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 -8134.6064 -8134.6064 35.613431 87.480869 8.806252 -2694.214 -2694.214 -24.289399 -8074.0108 15.658284 2.2766705 1375.471 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16424 ave 16424 max 16424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724546 ave 724546 max 724546 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.44909e+06 ave 1.44909e+06 max 1.44909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1449092 Ave neighs/atom = 624.609 Neighbor list builds = 0 Dangerous builds = 0 2320 -8134.60639095964 eV 2.27667054271185 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03