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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -58.993 0) to (29.4947 58.993 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99141 4.99141 3.65836 Created 522 atoms create_atoms CPU = 0.000299931 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99141 4.99141 3.65836 Created 522 atoms create_atoms CPU = 0.00016284 secs 522 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 33 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 1039 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4103.3775 0 -4103.3775 13985.486 247 0 -4155.1293 0 -4155.1293 -5163.6352 Loop time of 1.48617 on 1 procs for 247 steps with 1039 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 = -4103.37747248 -4155.12522064 -4155.12925742 Force two-norm initial, final = 42.007 0.202446 Force max component initial, final = 10.6457 0.0345165 Final line search alpha, max atom move = 1 0.0345165 Iterations, force evaluations = 247 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4443 | 1.4443 | 1.4443 | 0.0 | 97.18 Neigh | 0.010332 | 0.010332 | 0.010332 | 0.0 | 0.70 Comm | 0.020198 | 0.020198 | 0.020198 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01135 | | | 0.76 Nlocal: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7721 ave 7721 max 7721 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: 143314 ave 143314 max 143314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143314 Ave neighs/atom = 137.935 Neighbor list builds = 3 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 : 247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press Volume 247 0 -4155.1293 0 -4155.1293 -5163.6352 12730.965 295 0 -4170.4348 0 -4170.4348 -16231.014 12846.683 Loop time of 0.156767 on 1 procs for 48 steps with 1039 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4155.12925742 -4170.43374479 -4170.43478618 Force two-norm initial, final = 495.576 4.60495 Force max component initial, final = 431.483 3.15296 Final line search alpha, max atom move = 0.00037846 0.00119327 Iterations, force evaluations = 48 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14501 | 0.14501 | 0.14501 | 0.0 | 92.50 Neigh | 0.002866 | 0.002866 | 0.002866 | 0.0 | 1.83 Comm | 0.0020566 | 0.0020566 | 0.0020566 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006833 | | | 4.36 Nlocal: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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: 145326 ave 145326 max 145326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145326 Ave neighs/atom = 139.871 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.161 | 5.161 | 5.161 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4170.4348 0 -4170.4348 -16231.014 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1039 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: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7841 ave 7841 max 7841 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: 145354 ave 145354 max 145354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145354 Ave neighs/atom = 139.898 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) = 5.161 | 5.161 | 5.161 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 -4170.4348 -4170.4348 28.439504 117.98604 3.8285857 -16231.014 -16231.014 -379.15465 -48037.582 -276.30523 2.2728308 591.0475 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1039 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: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7841 ave 7841 max 7841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72677 ave 72677 max 72677 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145354 ave 145354 max 145354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145354 Ave neighs/atom = 139.898 Neighbor list builds = 0 Dangerous builds = 0 1039 -4170.43478617821 eV 2.27283084490159 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01