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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -44.5718 0) to (15.7572 44.5718 5.11232) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8053 4.69139 5.11232 Created 306 atoms create_atoms CPU = 0.000195026 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8053 4.69139 5.11232 Created 306 atoms create_atoms CPU = 0.00011301 secs 306 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 5 24 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 598 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 4.932 | 4.932 | 4.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2099.1657 0 -2099.1657 -1664.8407 166 0 -2110.5456 0 -2110.5456 -10802.27 Loop time of 0.660814 on 1 procs for 166 steps with 598 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 = -2099.16566882 -2110.5436984 -2110.54563372 Force two-norm initial, final = 13.0306 0.135841 Force max component initial, final = 3.01244 0.0202185 Final line search alpha, max atom move = 1 0.0202185 Iterations, force evaluations = 166 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63539 | 0.63539 | 0.63539 | 0.0 | 96.15 Neigh | 0.011232 | 0.011232 | 0.011232 | 0.0 | 1.70 Comm | 0.0092402 | 0.0092402 | 0.0092402 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004953 | | | 0.75 Nlocal: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4842 ave 4842 max 4842 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: 99388 ave 99388 max 99388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99388 Ave neighs/atom = 166.201 Neighbor list builds = 5 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 : 166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.932 | 4.932 | 4.932 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166 0 -2110.5456 0 -2110.5456 -10802.27 7181.0662 171 0 -2110.7128 0 -2110.7128 -1203.6516 7131.324 Loop time of 0.0206211 on 1 procs for 5 steps with 598 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2110.54563372 -2110.71274434 -2110.71282512 Force two-norm initial, final = 66.4914 0.191238 Force max component initial, final = 50.2978 0.0330394 Final line search alpha, max atom move = 0.00122854 4.05903e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019644 | 0.019644 | 0.019644 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007522 | | | 3.65 Nlocal: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 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: 98968 ave 98968 max 98968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98968 Ave neighs/atom = 165.498 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 5.069 | 5.069 | 5.069 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2110.7128 0 -2110.7128 -1203.6516 Loop time of 1.19209e-06 on 1 procs for 0 steps with 598 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 | | 1.192e-06 | | |100.00 Nlocal: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 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: 99956 ave 99956 max 99956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99956 Ave neighs/atom = 167.151 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) = 5.069 | 5.069 | 5.069 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 -2110.7128 -2110.7128 15.710051 89.143645 5.0921617 -1203.6516 -1203.6516 -7.3617006 -3607.3048 3.7117238 2.4125645 490.90758 Loop time of 9.53674e-07 on 1 procs for 0 steps with 598 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: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49978 ave 49978 max 49978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99956 ave 99956 max 99956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99956 Ave neighs/atom = 167.151 Neighbor list builds = 0 Dangerous builds = 0 598 -2110.71282512467 eV 2.4125644887492 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00