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 = 3.61493 3.61493 3.61493 Created orthogonal box = (0 -36.8688 0) to (18.4326 36.8688 3.61493) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.25367 4.25367 3.61493 Created 209 atoms create_atoms CPU = 0.000188828 secs 209 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.25367 4.25367 3.61493 Created 209 atoms create_atoms CPU = 6.29425e-05 secs 209 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 20 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 412 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1435.7371 0 -1435.7371 12693.348 55 0 -1451.1451 0 -1451.1451 -5224.2289 Loop time of 0.148063 on 1 procs for 55 steps with 412 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1435.73713142 -1451.14372973 -1451.14506779 Force two-norm initial, final = 22.5436 0.105517 Force max component initial, final = 6.73065 0.0167286 Final line search alpha, max atom move = 1 0.0167286 Iterations, force evaluations = 55 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14213 | 0.14213 | 0.14213 | 0.0 | 95.99 Neigh | 0.0019801 | 0.0019801 | 0.0019801 | 0.0 | 1.34 Comm | 0.0027177 | 0.0027177 | 0.0027177 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001238 | | | 0.84 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4567 ave 4567 max 4567 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: 58506 ave 58506 max 58506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58506 Ave neighs/atom = 142.005 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -1451.1451 0 -1451.1451 -5224.2289 4913.3062 58 0 -1451.1717 0 -1451.1717 -711.96936 4897.2077 Loop time of 0.00960708 on 1 procs for 3 steps with 412 atoms 104.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1451.14506779 -1451.17073758 -1451.1717081 Force two-norm initial, final = 21.3717 0.123945 Force max component initial, final = 16.8766 0.0268055 Final line search alpha, max atom move = 0.000747461 2.0036e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008991 | 0.008991 | 0.008991 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004525 | | | 4.71 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4558 ave 4558 max 4558 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: 58354 ave 58354 max 58354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58354 Ave neighs/atom = 141.636 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.619 | 4.619 | 4.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1451.1717 0 -1451.1717 -711.96936 Loop time of 9.53674e-07 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4558 ave 4558 max 4558 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: 58480 ave 58480 max 58480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58480 Ave neighs/atom = 141.942 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) = 4.619 | 4.619 | 4.619 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 -1451.1717 -1451.1717 18.382532 73.737524 3.6128892 -711.96936 -711.96936 2.6766296 -2137.5098 -1.0749495 2.3472618 202.19477 Loop time of 9.53674e-07 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4558 ave 4558 max 4558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29240 ave 29240 max 29240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58480 ave 58480 max 58480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58480 Ave neighs/atom = 141.942 Neighbor list builds = 0 Dangerous builds = 0 412 -1451.17376810277 eV 2.34726182954837 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00