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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -29.7867 0) to (7.02012 29.7867 4.05307) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68008 4.96398 4.05307 Created 74 atoms create_atoms CPU = 0.000195026 secs 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68008 4.96398 4.05307 Created 74 atoms create_atoms CPU = 7.00951e-05 secs 74 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 16 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 143 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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 -583.13847 0 -583.13847 57815.03 76 0 -608.4396 0 -608.4396 2995.7117 Loop time of 0.086246 on 1 procs for 76 steps with 143 atoms 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -583.138467951 -608.439031595 -608.439599381 Force two-norm initial, final = 123.676 0.0963536 Force max component initial, final = 70.736 0.0373916 Final line search alpha, max atom move = 1 0.0373916 Iterations, force evaluations = 76 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08243 | 0.08243 | 0.08243 | 0.0 | 95.58 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.84 Comm | 0.0022938 | 0.0022938 | 0.0022938 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008016 | | | 0.93 Nlocal: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 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: 23392 ave 23392 max 23392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23392 Ave neighs/atom = 163.58 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 : 76 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 76 0 -608.4396 0 -608.4396 2995.7117 1695.0449 78 0 -608.44046 0 -608.44046 1659.1149 1696.4449 Loop time of 0.00321698 on 1 procs for 2 steps with 143 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -608.439599381 -608.440421453 -608.440464478 Force two-norm initial, final = 2.58531 0.0992617 Force max component initial, final = 2.26455 0.034659 Final line search alpha, max atom move = 0.0031725 0.000109956 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029459 | 0.0029459 | 0.0029459 | 0.0 | 91.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001953 | | | 6.07 Nlocal: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 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: 23480 ave 23480 max 23480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23480 Ave neighs/atom = 164.196 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.551 | 4.551 | 4.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -608.44046 0 -608.44046 1659.1149 Loop time of 1.90735e-06 on 1 procs for 0 steps with 143 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 | | 1.907e-06 | | |100.00 Nlocal: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 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: 23468 ave 23468 max 23468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23468 Ave neighs/atom = 164.112 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) = 4.551 | 4.551 | 4.551 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 -608.44046 -608.44046 7.0249363 59.573434 4.0536359 1659.1149 1659.1149 -17.087279 4978.6233 15.808634 2.2730464 133.93813 Loop time of 2.14577e-06 on 1 procs for 0 steps with 143 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: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11734 ave 11734 max 11734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23468 ave 23468 max 23468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23468 Ave neighs/atom = 164.112 Neighbor list builds = 0 Dangerous builds = 0 143 -608.440464478251 eV 2.27304639287248 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00