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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -39.4047 0) to (19.7005 39.4047 3.6583) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7553 4.7553 3.6583 Created 233 atoms create_atoms CPU = 0.000200987 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7553 4.7553 3.6583 Created 233 atoms create_atoms CPU = 7.70092e-05 secs 233 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 ghost atom cutoff = 8 binsize = 4, bins = 5 20 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 462 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 ghost atom cutoff = 8 binsize = 4, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.498 | 4.498 | 4.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1797.629 0 -1797.629 60816.993 72 0 -1847.534 0 -1847.534 -4548.9104 Loop time of 0.286225 on 1 procs for 72 steps with 462 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1797.62895602 -1847.53231958 -1847.53404206 Force two-norm initial, final = 110.336 0.119914 Force max component initial, final = 32.0318 0.0316274 Final line search alpha, max atom move = 1 0.0316274 Iterations, force evaluations = 72 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27783 | 0.27783 | 0.27783 | 0.0 | 97.07 Neigh | 0.0022221 | 0.0022221 | 0.0022221 | 0.0 | 0.78 Comm | 0.0043097 | 0.0043097 | 0.0043097 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001864 | | | 0.65 Nlocal: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5088 ave 5088 max 5088 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: 81328 ave 81328 max 81328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81328 Ave neighs/atom = 176.035 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.498 | 4.498 | 4.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -1847.534 0 -1847.534 -4548.9104 5679.8251 92 0 -1848.3885 0 -1848.3885 -6996.2983 5685.0449 Loop time of 0.043376 on 1 procs for 20 steps with 462 atoms 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1847.53404206 -1848.38769155 -1848.38848009 Force two-norm initial, final = 65.7613 1.71454 Force max component initial, final = 55.4664 1.04589 Final line search alpha, max atom move = 0.00180781 0.00189077 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040977 | 0.040977 | 0.040977 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001812 | | | 4.18 Nlocal: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5093 ave 5093 max 5093 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: 81364 ave 81364 max 81364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81364 Ave neighs/atom = 176.113 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.636 | 4.636 | 4.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1848.3885 0 -1848.3885 -6996.2983 Loop time of 9.53674e-07 on 1 procs for 0 steps with 462 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: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5131 ave 5131 max 5131 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: 81392 ave 81392 max 81392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81392 Ave neighs/atom = 176.173 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) = 4.636 | 4.636 | 4.636 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 -1848.3885 -1848.3885 19.359694 78.809432 3.7261233 -6996.2983 -6996.2983 289.65621 -21018.644 -259.90688 2.2544057 301.68374 Loop time of 2.14577e-06 on 1 procs for 0 steps with 462 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: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5131 ave 5131 max 5131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40696 ave 40696 max 40696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81392 ave 81392 max 81392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81392 Ave neighs/atom = 176.173 Neighbor list builds = 0 Dangerous builds = 0 462 -1848.38848009481 eV 2.2544056985835 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00