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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -38.3116 0) to (27.0878 38.3116 5.07401) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.22747 6.04863 5.07401 Created 458 atoms create_atoms CPU = 0.000275135 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.22747 6.04863 5.07401 Created 458 atoms create_atoms CPU = 0.000192881 secs 458 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, 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 8.29999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 906 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 7 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 5.009 | 5.009 | 5.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3142.9587 0 -3142.9587 16658.201 72 0 -3175.9784 0 -3175.9784 824.68683 Loop time of 1.40177 on 1 procs for 72 steps with 906 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3142.95870339 -3175.97534065 -3175.97843272 Force two-norm initial, final = 53.6203 0.181913 Force max component initial, final = 14.3846 0.0513664 Final line search alpha, max atom move = 1 0.0513664 Iterations, force evaluations = 72 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3855 | 1.3855 | 1.3855 | 0.0 | 98.84 Neigh | 0.0073061 | 0.0073061 | 0.0073061 | 0.0 | 0.52 Comm | 0.005867 | 0.005867 | 0.005867 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003129 | | | 0.22 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 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: 180788 ave 180788 max 180788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180788 Ave neighs/atom = 199.545 Neighbor list builds = 2 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.009 | 5.009 | 5.009 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -3175.9784 0 -3175.9784 824.68683 10531.386 73 0 -3175.9806 0 -3175.9806 1093.8207 10529.339 Loop time of 0.0253489 on 1 procs for 1 steps with 906 atoms 118.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3175.97843272 -3175.97843272 -3175.98059582 Force two-norm initial, final = 5.39014 1.34513 Force max component initial, final = 4.40415 1.08418 Final line search alpha, max atom move = 0.000227059 0.000246172 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025017 | 0.025017 | 0.025017 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002258 | | | 0.89 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 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: 180948 ave 180948 max 180948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180948 Ave neighs/atom = 199.722 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 7 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 5.147 | 5.147 | 5.147 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3175.9806 0 -3175.9806 1093.8207 Loop time of 9.53674e-07 on 1 procs for 0 steps with 906 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: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 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: 180948 ave 180948 max 180948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180948 Ave neighs/atom = 199.722 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) = 5.147 | 5.147 | 5.147 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 -3175.9806 -3175.9806 27.070045 76.623107 5.0763596 1093.8207 1093.8207 117.8076 2998.6065 165.0481 2.334004 682.53027 Loop time of 9.53674e-07 on 1 procs for 0 steps with 906 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: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90474 ave 90474 max 90474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180948 ave 180948 max 180948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180948 Ave neighs/atom = 199.722 Neighbor list builds = 0 Dangerous builds = 0 906 -3175.98059581589 eV 2.33400397238564 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01