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 -83.1031 0) to (83.099 83.1031 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72416 5.72416 4.05 Created 1686 atoms create_atoms CPU = 0.000416994 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72416 5.72416 4.05 Created 1686 atoms create_atoms CPU = 0.00028491 secs 1686 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 = 24 48 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 38 atoms, new total = 3334 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 = 24 48 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) = 26.6 | 26.6 | 26.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11135.058 0 -11135.058 2147.2125 454 0 -11184.217 0 -11184.217 -5222.137 Loop time of 26.6387 on 1 procs for 454 steps with 3334 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11135.0578828 -11184.2170216 -11184.2170216 Force two-norm initial, final = 46.2571 4.72244e-05 Force max component initial, final = 9.19361 3.06705e-06 Final line search alpha, max atom move = 1 3.06705e-06 Iterations, force evaluations = 454 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.5 | 26.5 | 26.5 | 0.0 | 99.48 Neigh | 0.007226 | 0.007226 | 0.007226 | 0.0 | 0.03 Comm | 0.076805 | 0.076805 | 0.076805 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05496 | | | 0.21 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131702 ave 131702 max 131702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263404 ave 263404 max 263404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263404 Ave neighs/atom = 79.0054 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 : 454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 454 0 -11184.217 0 -11184.217 -5222.137 55936.845 1454 0 -11184.485 0 -11184.485 -2361.0977 55723.274 Loop time of 63.2188 on 1 procs for 1000 steps with 3334 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -11184.2170216 -11184.4854287 -11184.4854287 Force two-norm initial, final = 162.688 0.00606993 Force max component initial, final = 141.216 0.00374436 Final line search alpha, max atom move = 0.74255 0.00278037 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.52 | 62.52 | 62.52 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15236 | 0.15236 | 0.15236 | 0.0 | 0.24 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5469 | | | 0.87 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131806 ave 131806 max 131806 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263612 ave 263612 max 263612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263612 Ave neighs/atom = 79.0678 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 = 24 48 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) = 24.43 | 24.43 | 24.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11184.485 0 -11184.485 -2361.0977 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132448 ave 132448 max 132448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264896 ave 264896 max 264896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264896 Ave neighs/atom = 79.4529 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) = 24.43 | 24.43 | 24.43 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 -11184.485 -11184.485 83.092236 166.20616 4.0348655 -2361.0977 -2361.0977 -0.081239158 -7083.1047 -0.10725691 2.6116517 368.16428 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132448 ave 132448 max 132448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264896 ave 264896 max 264896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264896 Ave neighs/atom = 79.4529 Neighbor list builds = 0 Dangerous builds = 0 3334 -11184.4854286855 eV 2.61165167162934 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:30