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 = 0.000262022 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 = 0.000133991 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 -2099.1656 0 -2099.1656 -1648.5055 169 0 -2110.5533 0 -2110.5533 -10978.784 Loop time of 0.688545 on 1 procs for 169 steps with 598 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 = -2099.16556043 -2110.55125059 -2110.55333756 Force two-norm initial, final = 13.0308 0.138153 Force max component initial, final = 3.01254 0.0185497 Final line search alpha, max atom move = 1 0.0185497 Iterations, force evaluations = 169 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66278 | 0.66278 | 0.66278 | 0.0 | 96.26 Neigh | 0.010308 | 0.010308 | 0.010308 | 0.0 | 1.50 Comm | 0.010049 | 0.010049 | 0.010049 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005408 | | | 0.79 Nlocal: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 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: 99412 ave 99412 max 99412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99412 Ave neighs/atom = 166.241 Neighbor list builds = 4 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 : 169 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 169 0 -2110.5533 0 -2110.5533 -10978.784 7181.0666 174 0 -2110.7274 0 -2110.7274 -1203.7429 7130.4014 Loop time of 0.013998 on 1 procs for 5 steps with 598 atoms 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2110.55333756 -2110.72724689 -2110.72736994 Force two-norm initial, final = 67.768 0.180536 Force max component initial, final = 51.7415 0.0236033 Final line search alpha, max atom move = 0.00098207 2.31801e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013304 | 0.013304 | 0.013304 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005 | | | 3.57 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: 98800 ave 98800 max 98800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98800 Ave neighs/atom = 165.217 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 -2110.7274 0 -2110.7274 -1203.7429 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99808 ave 99808 max 99808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99808 Ave neighs/atom = 166.903 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 -2110.7274 -2110.7274 15.7104 89.143646 5.0913899 -1203.7429 -1203.7429 -3.8103154 -3612.4001 4.9818296 2.4036044 498.87713 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: 49904 ave 49904 max 49904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99808 ave 99808 max 99808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99808 Ave neighs/atom = 166.903 Neighbor list builds = 0 Dangerous builds = 0 598 -2110.72736994221 eV 2.40360438442359 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00