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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -57.6163 0) to (35.2804 57.6163 8.96122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69038 5.57541 5.97415 Created 1493 atoms create_atoms CPU = 0.000597954 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69038 5.57541 5.97415 Created 1493 atoms create_atoms CPU = 0.000550032 secs 1493 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 32 3 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 41 atoms, new total = 2945 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.115 | 6.115 | 6.115 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11352.265 0 -11352.265 2017.0844 896 0 -11578.291 0 -11578.291 -74610.64 Loop time of 16.0767 on 1 procs for 896 steps with 2945 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 = -11352.2649824 -11578.2797366 -11578.2911614 Force two-norm initial, final = 60.4611 0.316643 Force max component initial, final = 11.3224 0.0489382 Final line search alpha, max atom move = 0.720263 0.0352484 Iterations, force evaluations = 896 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.665 | 15.665 | 15.665 | 0.0 | 97.44 Neigh | 0.19657 | 0.19657 | 0.19657 | 0.0 | 1.22 Comm | 0.10671 | 0.10671 | 0.10671 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1082 | | | 0.67 Nlocal: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 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: 403420 ave 403420 max 403420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403420 Ave neighs/atom = 136.985 Neighbor list builds = 16 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 : 896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.499 | 6.499 | 6.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 896 0 -11578.291 0 -11578.291 -74610.64 36431.358 951 0 -11636.632 0 -11636.632 -25930.189 35290.779 Loop time of 0.495905 on 1 procs for 55 steps with 2945 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11578.2911614 -11636.6290364 -11636.631532 Force two-norm initial, final = 2468.52 4.67297 Force max component initial, final = 2450.24 1.38075 Final line search alpha, max atom move = 0.00012299 0.000169818 Iterations, force evaluations = 55 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46815 | 0.46815 | 0.46815 | 0.0 | 94.40 Neigh | 0.00982 | 0.00982 | 0.00982 | 0.0 | 1.98 Comm | 0.0032997 | 0.0032997 | 0.0032997 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01463 | | | 2.95 Nlocal: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9484 ave 9484 max 9484 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: 411218 ave 411218 max 411218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411218 Ave neighs/atom = 139.633 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.637 | 6.637 | 6.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11636.632 0 -11636.632 -25930.189 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2945 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: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9433 ave 9433 max 9433 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: 415790 ave 415790 max 415790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415790 Ave neighs/atom = 141.185 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) = 6.637 | 6.637 | 6.637 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 -11636.632 -11636.632 33.583055 115.23251 9.1193947 -25930.189 -25930.189 -50.812363 -77803.547 63.791593 2.2504596 4754.018 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2945 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: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207895 ave 207895 max 207895 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415790 ave 415790 max 415790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415790 Ave neighs/atom = 141.185 Neighbor list builds = 0 Dangerous builds = 0 2945 -11636.6315319806 eV 2.25045964703868 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16