LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -69.6829 0) to (34.8394 69.6829 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64963 5.64963 4.05 Created 594 atoms create_atoms CPU = 0.000234127 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64963 5.64963 4.05 Created 594 atoms create_atoms CPU = 0.000121832 secs 594 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 40 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 18 atoms, new total = 1170 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 40 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.4 | 12.4 | 12.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3897.439 0 -3897.439 2952.071 673 0 -3917.7027 0 -3917.7027 -3651.2978 Loop time of 20.2101 on 1 procs for 673 steps with 1170 atoms 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3897.43901642 -3917.70274323 -3917.70274323 Force two-norm initial, final = 33.3085 9.47991e-06 Force max component initial, final = 11.7459 1.13677e-06 Final line search alpha, max atom move = 1 1.13677e-06 Iterations, force evaluations = 673 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.073 | 20.073 | 20.073 | 0.0 | 99.32 Neigh | 0.0027549 | 0.0027549 | 0.0027549 | 0.0 | 0.01 Comm | 0.096518 | 0.096518 | 0.096518 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03814 | | | 0.19 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6903 ave 6903 max 6903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45816 ave 45816 max 45816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91632 ave 91632 max 91632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91632 Ave neighs/atom = 78.3179 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 : 673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.41 | 12.41 | 12.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 673 0 -3917.7027 0 -3917.7027 -3651.2978 19664.444 1673 0 -3917.7567 0 -3917.7567 -1319.0497 19603.488 Loop time of 26.4934 on 1 procs for 1000 steps with 1170 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3917.70274323 -3917.75665183 -3917.75665184 Force two-norm initial, final = 46.2334 0.00869431 Force max component initial, final = 36.4061 0.00768117 Final line search alpha, max atom move = 0.452946 0.00347916 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.112 | 26.112 | 26.112 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07683 | 0.07683 | 0.07683 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3043 | | | 1.15 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6912 ave 6912 max 6912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45786 ave 45786 max 45786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91572 ave 91572 max 91572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91572 Ave neighs/atom = 78.2667 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 40 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.29 | 11.29 | 11.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3917.7567 0 -3917.7567 -1319.0497 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1170 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: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6920 ave 6920 max 6920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45878 ave 45878 max 45878 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91756 ave 91756 max 91756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91756 Ave neighs/atom = 78.4239 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.29 | 11.29 | 11.29 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 -3917.7567 -3917.7567 34.81525 139.36573 4.0402462 -1319.0497 -1319.0497 -0.054184226 -3957.7213 0.62626379 2.4846829 476.99873 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1170 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: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6920 ave 6920 max 6920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45878 ave 45878 max 45878 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91756 ave 91756 max 91756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91756 Ave neighs/atom = 78.4239 Neighbor list builds = 0 Dangerous builds = 0 1170 -3917.75665183789 eV 2.4846828894012 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:46