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 = 6.40011 6.40011 6.40011 Created orthogonal box = (0 -74.6438 0) to (37.3187 74.6438 6.40011) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.78088 8.78088 6.40011 Created 273 atoms create_atoms CPU = 0.000180006 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.78088 8.78088 6.40011 Created 273 atoms create_atoms CPU = 6.79493e-05 secs 273 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 33 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 535 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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 -2172.263 0 -2172.263 318681.21 1 0 -2172.263 0 -2172.263 318681.21 Loop time of 0.0198421 on 1 procs for 1 steps with 535 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2172.26303418 -2172.26303418 -2172.26303418 Force two-norm initial, final = 25.7698 25.7698 Force max component initial, final = 5.16787 5.16787 Final line search alpha, max atom move = 1.80214e-11 9.31323e-11 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019099 | 0.019099 | 0.019099 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002532 | | | 1.28 Nlocal: 535 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3009 ave 3009 max 3009 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: 28316 ave 28316 max 28316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28316 Ave neighs/atom = 52.9271 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 : 1 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 1 0 -2172.263 0 -2172.263 318681.21 35656.444 2 0 -2172.263 0 -2172.263 318681.21 35656.444 Loop time of 0.0209229 on 1 procs for 1 steps with 535 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2172.26303418 -2172.26303418 -2172.26303418 Force two-norm initial, final = 10104.9 10104.9 Force max component initial, final = 7155.57 7155.57 Final line search alpha, max atom move = 6.50767e-17 4.65661e-13 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019089 | 0.019089 | 0.019089 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000453 | 0.000453 | 0.000453 | 0.0 | 2.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001381 | | | 6.60 Nlocal: 535 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3009 ave 3009 max 3009 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: 28316 ave 28316 max 28316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28316 Ave neighs/atom = 52.9271 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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 -2172.263 0 -2172.263 318681.21 Loop time of 9.53674e-07 on 1 procs for 0 steps with 535 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: 535 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3009 ave 3009 max 3009 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: 28316 ave 28316 max 28316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28316 Ave neighs/atom = 52.9271 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 -2172.263 -2172.263 37.318721 149.28769 6.4001079 318681.21 318681.21 321526.5 313921.04 320596.07 3.8806354 1256.2365 Loop time of 9.53674e-07 on 1 procs for 0 steps with 535 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: 535 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3009 ave 3009 max 3009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14158 ave 14158 max 14158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28316 ave 28316 max 28316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28316 Ave neighs/atom = 52.9271 Neighbor list builds = 0 Dangerous builds = 0 535 -220.748829114408 eV 3.88063541872562 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00