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 = 3.615 3.615 3.615 Created orthogonal box = (0 -36.8695 0) to (31.9268 36.8695 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73045 5.67168 6.26136 Created 630 atoms create_atoms CPU = 0.000269175 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73045 5.67168 6.26136 Created 630 atoms create_atoms CPU = 0.000176907 secs 630 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 9 20 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1234 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 9 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.448 | 5.448 | 5.448 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4301.9813 0 -4301.9813 9262.9487 80 0 -4345.6198 0 -4345.6198 -7274.0414 Loop time of 0.552242 on 1 procs for 80 steps with 1234 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4301.98127135 -4345.61557458 -4345.61975158 Force two-norm initial, final = 52.6577 0.20209 Force max component initial, final = 9.8988 0.0532642 Final line search alpha, max atom move = 1 0.0532642 Iterations, force evaluations = 80 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53815 | 0.53815 | 0.53815 | 0.0 | 97.45 Neigh | 0.004055 | 0.004055 | 0.004055 | 0.0 | 0.73 Comm | 0.0057931 | 0.0057931 | 0.0057931 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004245 | | | 0.77 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 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: 201248 ave 201248 max 201248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201248 Ave neighs/atom = 163.086 Neighbor list builds = 1 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.449 | 5.449 | 5.449 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -4345.6198 0 -4345.6198 -7274.0414 14740.837 84 0 -4345.7862 0 -4345.7862 -913.21307 14671.522 Loop time of 0.0271192 on 1 procs for 4 steps with 1234 atoms 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4345.61975158 -4345.78496747 -4345.78620979 Force two-norm initial, final = 95.6021 0.254312 Force max component initial, final = 76.6374 0.0618965 Final line search alpha, max atom move = 0.000203522 1.25973e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026078 | 0.026078 | 0.026078 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007954 | | | 2.93 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6259 ave 6259 max 6259 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: 197336 ave 197336 max 197336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197336 Ave neighs/atom = 159.916 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 9 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.587 | 5.587 | 5.587 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4345.7862 0 -4345.7862 -913.21307 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1234 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: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6282 ave 6282 max 6282 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: 200024 ave 200024 max 200024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200024 Ave neighs/atom = 162.094 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) = 5.587 | 5.587 | 5.587 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 -4345.7862 -4345.7862 31.824267 73.739055 6.252003 -913.21307 -913.21307 1.9546182 -2741.4459 -0.14794605 2.3107963 992.76921 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1234 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: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6282 ave 6282 max 6282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100012 ave 100012 max 100012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200024 ave 200024 max 200024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200024 Ave neighs/atom = 162.094 Neighbor list builds = 0 Dangerous builds = 0 1234 -4345.78620979373 eV 2.31079630390823 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00