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 = 4.047 4.047 4.047 Created orthogonal box = (0 -48.9041 0) to (48.9001 48.9041 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.35891 5.35891 4.047 Created 586 atoms create_atoms CPU = 0.000211 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.35891 5.35891 4.047 Created 586 atoms create_atoms CPU = 0.000124216 secs 586 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 28 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 22 atoms, new total = 1150 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 28 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 -3827.5565 0 -3827.5565 766.85892 273 0 -3849.836 0 -3849.836 -6372.5889 Loop time of 9.79669 on 1 procs for 273 steps with 1150 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3827.55650148 -3849.83603607 -3849.83603607 Force two-norm initial, final = 24.1551 1.20278e-05 Force max component initial, final = 5.47773 1.446e-06 Final line search alpha, max atom move = 1 1.446e-06 Iterations, force evaluations = 273 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7582 | 9.7582 | 9.7582 | 0.0 | 99.61 Neigh | 0.0033472 | 0.0033472 | 0.0033472 | 0.0 | 0.03 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01455 | | | 0.15 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6472 ave 6472 max 6472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48812 ave 48812 max 48812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97624 ave 97624 max 97624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97624 Ave neighs/atom = 84.8904 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 : 273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.4 | 12.4 | 12.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 273 0 -3849.836 0 -3849.836 -6372.5889 19356.118 1273 0 -3850.0734 0 -3850.0734 -1305.0086 19226.941 Loop time of 37.5637 on 1 procs for 1000 steps with 1150 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3849.83603607 -3850.07340038 -3850.07340042 Force two-norm initial, final = 97.665 0.0266337 Force max component initial, final = 75.6871 0.0185671 Final line search alpha, max atom move = 0.196346 0.00364556 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.232 | 37.232 | 37.232 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07234 | 0.07234 | 0.07234 | 0.0 | 0.19 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2595 | | | 0.69 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6657 ave 6657 max 6657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48898 ave 48898 max 48898 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97796 ave 97796 max 97796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97796 Ave neighs/atom = 85.04 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 28 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) = 11.28 | 11.28 | 11.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3850.0734 0 -3850.0734 -1305.0086 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48954 ave 48954 max 48954 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97908 ave 97908 max 97908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97908 Ave neighs/atom = 85.1374 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) = 11.28 | 11.28 | 11.28 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 -3850.0734 -3850.0734 48.781753 97.808257 4.0297422 -1305.0086 -1305.0086 1.485655 -3918.0519 1.540591 2.4219964 943.87051 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48954 ave 48954 max 48954 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97908 ave 97908 max 97908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97908 Ave neighs/atom = 85.1374 Neighbor list builds = 0 Dangerous builds = 0 1150 -3850.07340041794 eV 2.42199641443203 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:47