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 = 3.70049 3.70049 3.70049 Created orthogonal box = (0 -43.1584 0) to (21.5774 43.1584 3.70049) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07702 5.07702 3.70049 Created 274 atoms create_atoms CPU = 0.00023818 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07702 5.07702 3.70049 Created 274 atoms create_atoms CPU = 0.000114918 secs 274 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 8 32 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 8 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.465 | 4.465 | 4.465 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -788.02578 0 -788.02578 7842.734 65 0 -804.28192 0 -804.28192 -3796.9609 Loop time of 0.0425551 on 1 procs for 65 steps with 540 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -788.025783204 -804.281357538 -804.281915114 Force two-norm initial, final = 27.1564 0.0760108 Force max component initial, final = 7.69305 0.0156205 Final line search alpha, max atom move = 1 0.0156205 Iterations, force evaluations = 65 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039308 | 0.039308 | 0.039308 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 4.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001343 | | | 3.15 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 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: 28916 ave 28916 max 28916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28916 Ave neighs/atom = 53.5481 Neighbor list builds = 0 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.465 | 4.465 | 4.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -804.28192 0 -804.28192 -3796.9609 6892.1136 69 0 -804.29913 0 -804.29913 -1893.3375 6880.0189 Loop time of 0.00337887 on 1 procs for 4 steps with 540 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -804.281915114 -804.298907567 -804.29913144 Force two-norm initial, final = 17.7709 1.05928 Force max component initial, final = 16.8121 0.981904 Final line search alpha, max atom move = 0.583785 0.573221 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028193 | 0.0028193 | 0.0028193 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004318 | | | 12.78 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2655 ave 2655 max 2655 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: 28936 ave 28936 max 28936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28936 Ave neighs/atom = 53.5852 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 8 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -804.29913 0 -804.29913 -1893.3375 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2663 ave 2663 max 2663 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: 28948 ave 28948 max 28948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28948 Ave neighs/atom = 53.6074 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) = 4.603 | 4.603 | 4.603 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 -804.29913 -804.29913 21.534507 86.316823 3.7013423 -1893.3375 -1893.3375 -228.20578 -5359.8669 -91.939721 2.3361462 84.078706 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2663 ave 2663 max 2663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28948 ave 28948 max 28948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28948 Ave neighs/atom = 53.6074 Neighbor list builds = 0 Dangerous builds = 0 540 -804.299131439638 eV 2.3361462110612 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00