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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -30.6087 0) to (21.6416 30.6087 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9358 4.8325 4.05384 Created 229 atoms create_atoms CPU = 0.000273943 secs 229 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9358 4.8325 4.05384 Created 229 atoms create_atoms CPU = 0.000153065 secs 229 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 6 16 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 455 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 6 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.476 | 4.476 | 4.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -263.22743 0 -263.22743 2640283.9 35 0 -1936.0304 0 -1936.0304 4214.5914 Loop time of 0.0979881 on 1 procs for 35 steps with 455 atoms 102.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -263.227427256 -1936.02850133 -1936.03041753 Force two-norm initial, final = 8686.72 0.183478 Force max component initial, final = 2508.26 0.0493541 Final line search alpha, max atom move = 0.471101 0.0232508 Iterations, force evaluations = 35 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095596 | 0.095596 | 0.095596 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008404 | | | 0.86 Nlocal: 455 ave 455 max 455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4410 ave 4410 max 4410 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: 75734 ave 75734 max 75734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75734 Ave neighs/atom = 166.448 Neighbor list builds = 0 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.476 | 4.476 | 4.476 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -1936.0304 0 -1936.0304 4214.5914 5370.7059 37 0 -1936.0338 0 -1936.0338 2527.0679 5375.8035 Loop time of 0.0093298 on 1 procs for 2 steps with 455 atoms 107.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1936.03041753 -1936.03377389 -1936.03379669 Force two-norm initial, final = 9.8084 0.196548 Force max component initial, final = 7.8764 0.0578824 Final line search alpha, max atom move = 0.00258324 0.000149524 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008832 | 0.008832 | 0.008832 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000371 | | | 3.98 Nlocal: 455 ave 455 max 455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4410 ave 4410 max 4410 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: 75570 ave 75570 max 75570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75570 Ave neighs/atom = 166.088 Neighbor list builds = 0 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 6 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.614 | 4.614 | 4.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1936.0338 0 -1936.0338 2527.0679 Loop time of 9.53674e-07 on 1 procs for 0 steps with 455 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: 455 ave 455 max 455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4410 ave 4410 max 4410 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: 75566 ave 75566 max 75566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75566 Ave neighs/atom = 166.079 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) = 4.614 | 4.614 | 4.614 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 -1936.0338 -1936.0338 21.654638 61.217423 4.055248 2527.0679 2527.0679 -17.261374 7586.0261 12.438828 2.3253884 358.98679 Loop time of 2.14577e-06 on 1 procs for 0 steps with 455 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: 455 ave 455 max 455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4410 ave 4410 max 4410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37783 ave 37783 max 37783 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75566 ave 75566 max 75566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75566 Ave neighs/atom = 166.079 Neighbor list builds = 0 Dangerous builds = 0 455 -1936.03379669475 eV 2.32538836778541 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00