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 -39.9522 0) to (9.98727 39.9522 3.15825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.99491 3.99491 3.15825 Created 82 atoms create_atoms CPU = 0.00037384 secs 82 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.99491 3.99491 3.15825 Created 82 atoms create_atoms CPU = 0.000135899 secs 82 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 = 3 19 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 4 atoms, new total = 160 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 = 3 19 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) = 4.414 | 4.414 | 4.414 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -860.9863 0 -860.9863 180704.31 47 0 -1012.2682 0 -1012.2682 17866.434 Loop time of 0.072854 on 1 procs for 47 steps with 160 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -860.986298738 -1012.26721113 -1012.2681952 Force two-norm initial, final = 348.617 0.180392 Force max component initial, final = 82.4263 0.0445272 Final line search alpha, max atom move = 1 0.0445272 Iterations, force evaluations = 47 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068216 | 0.068216 | 0.068216 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038671 | 0.0038671 | 0.0038671 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007713 | | | 1.06 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3248 ave 3248 max 3248 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: 26804 ave 26804 max 26804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26804 Ave neighs/atom = 167.525 Neighbor list builds = 0 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.414 | 4.414 | 4.414 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -1012.2682 0 -1012.2682 17866.434 2520.3719 191 0 -1014.7485 0 -1014.7485 32204.651 2506.9033 Loop time of 0.189024 on 1 procs for 144 steps with 160 atoms 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1012.2681952 -1014.74771487 -1014.74846103 Force two-norm initial, final = 64.8251 2.38937 Force max component initial, final = 55.1629 1.79305 Final line search alpha, max atom move = 0.000462811 0.000829843 Iterations, force evaluations = 144 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15754 | 0.15754 | 0.15754 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044303 | 0.0044303 | 0.0044303 | 0.0 | 2.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02705 | | | 14.31 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2984 ave 2984 max 2984 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: 26600 ave 26600 max 26600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26600 Ave neighs/atom = 166.25 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 = 3 19 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) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1014.7485 0 -1014.7485 32204.651 Loop time of 1.90735e-06 on 1 procs for 0 steps with 160 atoms 104.9% 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3466 ave 3466 max 3466 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: 26152 ave 26152 max 26152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26152 Ave neighs/atom = 163.45 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) = 4.554 | 4.554 | 4.554 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 -1014.7485 -1014.7485 10.383884 79.904473 3.0213891 32204.651 32204.651 1191.4576 95068.775 353.71961 2.6337512 308.04327 Loop time of 2.14577e-06 on 1 procs for 0 steps with 160 atoms 139.8% 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3466 ave 3466 max 3466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13076 ave 13076 max 13076 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26152 ave 26152 max 26152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26152 Ave neighs/atom = 163.45 Neighbor list builds = 0 Dangerous builds = 0 160 -1014.74846102969 eV 2.63375117840373 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00