LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -50.9284 0) to (25.4626 50.9284 3.15825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.30906 4.30906 3.15825 Created 261 atoms create_atoms CPU = 0.000549078 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.30906 4.30906 3.15825 Created 261 atoms create_atoms CPU = 0.000294924 secs 261 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 25 1 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 515 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.509 | 4.509 | 4.509 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3165.1336 0 -3165.1336 33622.3 74 0 -3268.8002 0 -3268.8002 -13899.826 Loop time of 0.457312 on 1 procs for 74 steps with 515 atoms 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3165.13355166 -3268.79755631 -3268.80018794 Force two-norm initial, final = 205.564 0.274279 Force max component initial, final = 84.9413 0.048742 Final line search alpha, max atom move = 1 0.048742 Iterations, force evaluations = 74 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41855 | 0.41855 | 0.41855 | 0.0 | 91.52 Neigh | 0.0071759 | 0.0071759 | 0.0071759 | 0.0 | 1.57 Comm | 0.028374 | 0.028374 | 0.028374 | 0.0 | 6.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003213 | | | 0.70 Nlocal: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 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: 85216 ave 85216 max 85216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85216 Ave neighs/atom = 165.468 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -3268.8002 0 -3268.8002 -13899.826 8191.0692 100 0 -3271.6826 0 -3271.6826 21665.808 8085.4403 Loop time of 0.0806329 on 1 procs for 26 steps with 515 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3268.80018794 -3271.68206211 -3271.68261751 Force two-norm initial, final = 222.442 5.72594 Force max component initial, final = 222.157 3.93144 Final line search alpha, max atom move = 0.00148257 0.00582865 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074516 | 0.074516 | 0.074516 | 0.0 | 92.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004818 | | | 5.98 Nlocal: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 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: 85296 ave 85296 max 85296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85296 Ave neighs/atom = 165.623 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.651 | 4.651 | 4.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3271.6826 0 -3271.6826 21665.808 Loop time of 9.53674e-07 on 1 procs for 0 steps with 515 atoms 314.6% 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: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6438 ave 6438 max 6438 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: 85234 ave 85234 max 85234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85234 Ave neighs/atom = 165.503 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) = 4.651 | 4.651 | 4.651 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 -3271.6826 -3271.6826 25.782071 101.85688 3.0788995 21665.808 21665.808 788.81024 63523.348 685.26628 2.577831 367.4077 Loop time of 1.90735e-06 on 1 procs for 0 steps with 515 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6438 ave 6438 max 6438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42617 ave 42617 max 42617 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85234 ave 85234 max 85234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85234 Ave neighs/atom = 165.503 Neighbor list builds = 0 Dangerous builds = 0 515 -3271.6826175143 eV 2.57783095788826 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00