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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -41.8698 0) to (6.40941 41.8698 9.06428) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.40941 5.23326 6.04285 Created 198 atoms create_atoms CPU = 0.000118017 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.40941 5.23326 6.04285 Created 198 atoms create_atoms CPU = 9.41753e-05 secs 198 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 2 22 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 382 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 2 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.537 | 4.537 | 4.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1482.4209 0 -1482.4209 38025.051 199 0 -1535.6388 0 -1535.6388 -76839.521 Loop time of 0.707659 on 1 procs for 199 steps with 382 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1482.42091765 -1535.63735577 -1535.63880781 Force two-norm initial, final = 106.573 0.10102 Force max component initial, final = 16.4852 0.0127434 Final line search alpha, max atom move = 1 0.0127434 Iterations, force evaluations = 199 391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68455 | 0.68455 | 0.68455 | 0.0 | 96.73 Neigh | 0.009454 | 0.009454 | 0.009454 | 0.0 | 1.34 Comm | 0.0088632 | 0.0088632 | 0.0088632 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004795 | | | 0.68 Nlocal: 382 ave 382 max 382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 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: 59220 ave 59220 max 59220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59220 Ave neighs/atom = 155.026 Neighbor list builds = 6 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 : 199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199 0 -1535.6388 0 -1535.6388 -76839.521 4864.9932 259 0 -1542.3098 0 -1542.3098 -13032.434 4615.0039 Loop time of 0.178927 on 1 procs for 60 steps with 382 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1535.63880781 -1542.30919166 -1542.30984359 Force two-norm initial, final = 311.242 1.65262 Force max component initial, final = 246.081 1.12479 Final line search alpha, max atom move = 0.000704936 0.000792907 Iterations, force evaluations = 60 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17191 | 0.17191 | 0.17191 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005384 | | | 3.01 Nlocal: 382 ave 382 max 382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 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: 59214 ave 59214 max 59214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59214 Ave neighs/atom = 155.01 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 2 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.676 | 4.676 | 4.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1542.3098 0 -1542.3098 -13032.434 Loop time of 9.53674e-07 on 1 procs for 0 steps with 382 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: 382 ave 382 max 382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3850 ave 3850 max 3850 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: 61966 ave 61966 max 61966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61966 Ave neighs/atom = 162.215 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) = 4.676 | 4.676 | 4.676 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 -1542.3098 -1542.3098 6.328541 83.739604 8.708384 -13032.434 -13032.434 108.23375 -39580.696 375.15919 2.3899824 1099.8132 Loop time of 2.14577e-06 on 1 procs for 0 steps with 382 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 | | 2.146e-06 | | |100.00 Nlocal: 382 ave 382 max 382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3850 ave 3850 max 3850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30983 ave 30983 max 30983 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61966 ave 61966 max 61966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61966 Ave neighs/atom = 162.215 Neighbor list builds = 0 Dangerous builds = 0 382 -1542.309843588 eV 2.38998243597466 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01