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 -63.8862 0) to (22.5859 63.8862 4.9884) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.05964 5.4534 4.9884 Created 658 atoms create_atoms CPU = 0.0006001 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.05964 5.4534 4.9884 Created 658 atoms create_atoms CPU = 0.000441074 secs 658 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 = 5 26 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 = 1304 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 = 5 26 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) = 6.771 | 6.771 | 6.771 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5401.3869 0 -5401.3869 7011.5023 46 0 -5454.527 0 -5454.527 -7967.5763 Loop time of 0.910212 on 1 procs for 46 steps with 1304 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 = -5401.38690018 -5454.52199718 -5454.52695599 Force two-norm initial, final = 58.8014 0.304765 Force max component initial, final = 14.4735 0.0233612 Final line search alpha, max atom move = 1 0.0233612 Iterations, force evaluations = 46 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88844 | 0.88844 | 0.88844 | 0.0 | 97.61 Neigh | 0.012045 | 0.012045 | 0.012045 | 0.0 | 1.32 Comm | 0.0067515 | 0.0067515 | 0.0067515 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002979 | | | 0.33 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13046 ave 13046 max 13046 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: 496036 ave 496036 max 496036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496036 Ave neighs/atom = 380.396 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.771 | 6.771 | 6.771 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -5454.527 0 -5454.527 -7967.5763 14395.802 50 0 -5454.6902 0 -5454.6902 -2851.8226 14355.584 Loop time of 0.0522621 on 1 procs for 4 steps with 1304 atoms 114.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5454.52695599 -5454.68909622 -5454.69016786 Force two-norm initial, final = 102.221 0.56394 Force max component initial, final = 102.154 0.318001 Final line search alpha, max atom move = 0.000173009 5.50169e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050842 | 0.050842 | 0.050842 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001027 | | | 1.97 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13046 ave 13046 max 13046 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: 496616 ave 496616 max 496616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496616 Ave neighs/atom = 380.84 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 = 5 26 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) = 6.909 | 6.909 | 6.909 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5454.6902 0 -5454.6902 -2851.8226 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13046 ave 13046 max 13046 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: 496816 ave 496816 max 496816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496816 Ave neighs/atom = 380.994 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) = 6.909 | 6.909 | 6.909 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 -5454.6902 -5454.6902 22.594776 127.77236 4.9725129 -2851.8226 -2851.8226 -33.115356 -8486.9744 -35.377957 2.317071 490.20305 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13046 ave 13046 max 13046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248408 ave 248408 max 248408 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 496816 ave 496816 max 496816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496816 Ave neighs/atom = 380.994 Neighbor list builds = 0 Dangerous builds = 0 1304 -5454.6901678555 eV 2.31707100540549 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01