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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -36.9506 0) to (26.1255 36.9506 5.17361) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.61038 5.79561 5.17361 Created 410 atoms create_atoms CPU = 0.000324011 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.61038 5.79561 5.17361 Created 410 atoms create_atoms CPU = 0.0001719 secs 410 atoms in group lower Displacing atoms ... 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 19 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 806 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.966 | 4.966 | 4.966 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3158.8436 0 -3158.8436 37807.807 547 0 -3267.8678 0 -3267.8678 -78198.05 Loop time of 3.24123 on 1 procs for 547 steps with 806 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 = -3158.84358123 -3267.86473201 -3267.86780293 Force two-norm initial, final = 157.417 0.174033 Force max component initial, final = 51.1442 0.0161933 Final line search alpha, max atom move = 1 0.0161933 Iterations, force evaluations = 547 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.141 | 3.141 | 3.141 | 0.0 | 96.91 Neigh | 0.040542 | 0.040542 | 0.040542 | 0.0 | 1.25 Comm | 0.037341 | 0.037341 | 0.037341 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02232 | | | 0.69 Nlocal: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705 ave 5705 max 5705 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: 135380 ave 135380 max 135380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135380 Ave neighs/atom = 167.965 Neighbor list builds = 11 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 : 547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press Volume 547 0 -3267.8678 0 -3267.8678 -78198.05 9988.7195 591 0 -3286.8238 0 -3286.8238 -4790.1413 9496.1076 Loop time of 0.13389 on 1 procs for 44 steps with 806 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3267.86780293 -3286.82305314 -3286.82378808 Force two-norm initial, final = 825.471 4.46684 Force max component initial, final = 747.508 3.79588 Final line search alpha, max atom move = 0.000970763 0.0036849 Iterations, force evaluations = 44 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12699 | 0.12699 | 0.12699 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005487 | | | 4.10 Nlocal: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5702 ave 5702 max 5702 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: 135420 ave 135420 max 135420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135420 Ave neighs/atom = 168.015 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3286.8238 0 -3286.8238 -4790.1413 Loop time of 9.53674e-07 on 1 procs for 0 steps with 806 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: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5875 ave 5875 max 5875 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: 138144 ave 138144 max 138144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138144 Ave neighs/atom = 171.395 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) = 5.107 | 5.107 | 5.107 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 -3286.8238 -3286.8238 25.946656 73.901281 4.9523608 -4790.1413 -4790.1413 -636.05432 -13518.094 -216.27604 2.2397879 2095.8372 Loop time of 2.14577e-06 on 1 procs for 0 steps with 806 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: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5875 ave 5875 max 5875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69072 ave 69072 max 69072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138144 ave 138144 max 138144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138144 Ave neighs/atom = 171.395 Neighbor list builds = 0 Dangerous builds = 0 806 -3286.8237880847 eV 2.23978786968962 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03