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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -31.3978 0) to (6.40846 31.3978 7.02012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.84508 4.18599 4.68008 Created 122 atoms create_atoms CPU = 0.000133991 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.84508 4.18599 4.68008 Created 122 atoms create_atoms CPU = 3.98159e-05 secs 122 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 17 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 236 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.48 | 4.48 | 4.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -994.88856 0 -994.88856 11029.7 44 0 -1005.2561 0 -1005.2561 -16671.17 Loop time of 0.0752299 on 1 procs for 44 steps with 236 atoms 106.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -994.888555324 -1005.25527821 -1005.2561235 Force two-norm initial, final = 21.8447 0.103512 Force max component initial, final = 6.35659 0.0186062 Final line search alpha, max atom move = 1 0.0186062 Iterations, force evaluations = 44 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071812 | 0.071812 | 0.071812 | 0.0 | 95.46 Neigh | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 1.60 Comm | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006747 | | | 0.90 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2910 ave 2910 max 2910 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: 38436 ave 38436 max 38436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38436 Ave neighs/atom = 162.864 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -1005.2561 0 -1005.2561 -16671.17 2825.0609 50 0 -1005.3812 0 -1005.3812 -2793.7719 2800.2567 Loop time of 0.00865483 on 1 procs for 6 steps with 236 atoms 115.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1005.2561235 -1005.38109919 -1005.3811518 Force two-norm initial, final = 40.0057 0.184207 Force max component initial, final = 28.8476 0.0480291 Final line search alpha, max atom move = 0.00259453 0.000124613 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080748 | 0.0080748 | 0.0080748 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004342 | | | 5.02 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2910 ave 2910 max 2910 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: 38496 ave 38496 max 38496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38496 Ave neighs/atom = 163.119 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.618 | 4.618 | 4.618 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1005.3812 0 -1005.3812 -2793.7719 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2910 ave 2910 max 2910 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: 38596 ave 38596 max 38596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38596 Ave neighs/atom = 163.542 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) = 4.618 | 4.618 | 4.618 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 -1005.3812 -1005.3812 6.3789712 62.795603 6.9906566 -2793.7719 -2793.7719 20.206128 -8374.1571 -27.364674 2.3132038 230.54402 Loop time of 1.90735e-06 on 1 procs for 0 steps with 236 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2910 ave 2910 max 2910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19298 ave 19298 max 19298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38596 ave 38596 max 38596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38596 Ave neighs/atom = 163.542 Neighbor list builds = 0 Dangerous builds = 0 236 -1005.38115180184 eV 2.3132037626549 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00