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 = 3.51962 3.51962 3.51962 Created orthogonal box = (0 -45.0766 0) to (22.5366 45.0766 3.51962) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.94705 4.94705 3.51962 Created 330 atoms create_atoms CPU = 0.000249147 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.94705 4.94705 3.51962 Created 330 atoms create_atoms CPU = 0.000114918 secs 330 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 6 24 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 7.56501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 652 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2865.3004 0 -2865.3004 15354.139 61 0 -2893.0142 0 -2893.0142 -3741.931 Loop time of 0.247702 on 1 procs for 61 steps with 652 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2865.30043954 -2893.01176086 -2893.0142475 Force two-norm initial, final = 37.1878 0.168874 Force max component initial, final = 13.4627 0.0220548 Final line search alpha, max atom move = 1 0.0220548 Iterations, force evaluations = 61 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23938 | 0.23938 | 0.23938 | 0.0 | 96.64 Neigh | 0.0023949 | 0.0023949 | 0.0023949 | 0.0 | 0.97 Comm | 0.0040357 | 0.0040357 | 0.0040357 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001895 | | | 0.77 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 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: 112388 ave 112388 max 112388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112388 Ave neighs/atom = 172.374 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -2893.0142 0 -2893.0142 -3741.931 7150.9621 63 0 -2893.0277 0 -2893.0277 -1133.4217 7140.3297 Loop time of 0.117078 on 1 procs for 2 steps with 652 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2893.0142475 -2893.02769398 -2893.02769398 Force two-norm initial, final = 20.2558 1.88739 Force max component initial, final = 17.4235 1.61357 Final line search alpha, max atom move = 2.49697e-09 4.02904e-09 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11103 | 0.11103 | 0.11103 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015247 | 0.0015247 | 0.0015247 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004524 | | | 3.86 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6322 ave 6322 max 6322 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: 112656 ave 112656 max 112656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112656 Ave neighs/atom = 172.785 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 5.076 | 5.076 | 5.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2893.0277 0 -2893.0277 -1133.4217 Loop time of 2.14577e-06 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6322 ave 6322 max 6322 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: 112760 ave 112760 max 112760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112760 Ave neighs/atom = 172.945 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) = 5.076 | 5.076 | 5.076 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 -2893.0277 -2893.0277 22.515509 90.153253 3.51767 -1133.4217 -1133.4217 -216.02737 -3546.097 361.85908 2.2456584 148.24242 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6322 ave 6322 max 6322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56380 ave 56380 max 56380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112760 ave 112760 max 112760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112760 Ave neighs/atom = 172.945 Neighbor list builds = 0 Dangerous builds = 0 652 -2893.02769398048 eV 2.24565841291867 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00