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 = 3.86934 3.86934 3.86934 Created orthogonal box = (0 -50.1562 0) to (28.9555 50.1562 6.70189) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20474 5.97052 6.70189 Created 676 atoms create_atoms CPU = 0.000483036 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20474 5.97052 6.70189 Created 676 atoms create_atoms CPU = 0.000377893 secs 676 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 8 25 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 8.19533 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1332 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.106 | 5.106 | 5.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4214.1377 0 -4214.1377 6277.9833 62 0 -4253.0023 0 -4253.0023 -5622.2113 Loop time of 0.551856 on 1 procs for 62 steps with 1332 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4214.13768111 -4252.99819268 -4253.00228715 Force two-norm initial, final = 64.1635 0.202878 Force max component initial, final = 12.4006 0.0253127 Final line search alpha, max atom move = 1 0.0253127 Iterations, force evaluations = 62 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54251 | 0.54251 | 0.54251 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052311 | 0.0052311 | 0.0052311 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004114 | | | 0.75 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6682 ave 6682 max 6682 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: 186648 ave 186648 max 186648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186648 Ave neighs/atom = 140.126 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.106 | 5.106 | 5.106 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -4253.0023 0 -4253.0023 -5622.2113 19466.257 65 0 -4253.1267 0 -4253.1267 -390.9382 19395.87 Loop time of 0.026968 on 1 procs for 3 steps with 1332 atoms 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4253.00228715 -4253.12395228 -4253.12672507 Force two-norm initial, final = 96.113 6.03859 Force max component initial, final = 78.2921 5.68554 Final line search alpha, max atom move = 0.000107627 0.000611918 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026065 | 0.026065 | 0.026065 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006983 | | | 2.59 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 194616 ave 194616 max 194616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194616 Ave neighs/atom = 146.108 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.626 | 5.626 | 5.626 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4253.1267 0 -4253.1267 -390.9382 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6730 ave 6730 max 6730 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: 203976 ave 203976 max 203976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203976 Ave neighs/atom = 153.135 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) = 5.626 | 5.626 | 5.626 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 -4253.1267 -4253.1267 28.923824 100.31242 6.6849606 -390.9382 -390.9382 469.13478 -1808.5355 166.58612 2.5342288 851.61409 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6730 ave 6730 max 6730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101988 ave 101988 max 101988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203976 ave 203976 max 203976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203976 Ave neighs/atom = 153.135 Neighbor list builds = 0 Dangerous builds = 0 1332 -4253.12672507272 eV 2.53422883094877 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00