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 = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -54.0405 0) to (54.0364 54.0405 4.0502) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8572 4.8572 4.0502 Created 714 atoms create_atoms CPU = 0.00029707 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8572 4.8572 4.0502 Created 714 atoms create_atoms CPU = 0.000176907 secs 714 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 13 26 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1408 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 13 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5018.6505 0 -5018.6505 -409.53709 109 0 -5031.1919 0 -5031.1919 -2532.6837 Loop time of 1.164 on 1 procs for 109 steps with 1408 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5018.65045491 -5031.1919251 -5031.1919251 Force two-norm initial, final = 13.3769 0.0159745 Force max component initial, final = 2.62235 0.00396425 Final line search alpha, max atom move = 3.05176e-05 1.20979e-07 Iterations, force evaluations = 109 237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1323 | 1.1323 | 1.1323 | 0.0 | 97.28 Neigh | 0.011181 | 0.011181 | 0.011181 | 0.0 | 0.96 Comm | 0.012953 | 0.012953 | 0.012953 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007536 | | | 0.65 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9227 ave 9227 max 9227 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: 196468 ave 196468 max 196468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196468 Ave neighs/atom = 139.537 Neighbor list builds = 2 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 : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -5031.1919 0 -5031.1919 -2532.6837 23654.395 113 0 -5031.2735 0 -5031.2735 -70.479601 23578.129 Loop time of 0.180188 on 1 procs for 4 steps with 1408 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5031.1919251 -5031.27353197 -5031.27353197 Force two-norm initial, final = 57.4767 0.273739 Force max component initial, final = 47.0566 0.192283 Final line search alpha, max atom move = 1.53672e-07 2.95485e-08 Iterations, force evaluations = 4 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17277 | 0.17277 | 0.17277 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005649 | | | 3.14 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9212 ave 9212 max 9212 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: 196388 ave 196388 max 196388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196388 Ave neighs/atom = 139.48 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 13 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.624 | 5.624 | 5.624 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5031.2735 0 -5031.2735 -70.479601 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9217 ave 9217 max 9217 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: 196424 ave 196424 max 196424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196424 Ave neighs/atom = 139.506 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) = 5.624 | 5.624 | 5.624 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 -5031.2735 -5031.2735 54.006391 108.08091 4.0393847 -70.479601 -70.479601 12.61632 -237.08621 13.031084 2.4589051 924.03409 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9217 ave 9217 max 9217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98212 ave 98212 max 98212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196424 ave 196424 max 196424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196424 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 1408 -5031.27353196853 eV 2.45890507352526 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01