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 = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -73.5166 0) to (73.5125 73.5166 4.12887) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79751 5.79751 4.12887 Created 1270 atoms create_atoms CPU = 0.000336885 secs 1270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79751 5.79751 4.12887 Created 1270 atoms create_atoms CPU = 0.000231981 secs 1270 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 16 32 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2514 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 16 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 10.43 | 10.43 | 10.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9289.3476 0 -9289.3476 -4225.2329 362 0 -9322.6368 0 -9322.6368 -7211.3588 Loop time of 12.3707 on 1 procs for 362 steps with 2514 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9289.34762531 -9322.63682907 -9322.63682907 Force two-norm initial, final = 27.969 1.48203e-05 Force max component initial, final = 4.66826 2.29536e-06 Final line search alpha, max atom move = 1 2.29536e-06 Iterations, force evaluations = 362 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.249 | 12.249 | 12.249 | 0.0 | 99.02 Neigh | 0.011694 | 0.011694 | 0.011694 | 0.0 | 0.09 Comm | 0.07101 | 0.07101 | 0.07101 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03862 | | | 0.31 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16756 ave 16756 max 16756 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: 447044 ave 447044 max 447044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447044 Ave neighs/atom = 177.822 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 : 362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 362 0 -9322.6368 0 -9322.6368 -7211.3588 44628.032 1362 0 -9323.1979 0 -9323.1979 -1181.8844 44360.554 Loop time of 34.1319 on 1 procs for 1000 steps with 2514 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 = -9322.63682907 -9323.19787925 -9323.19787926 Force two-norm initial, final = 259.041 0.00562996 Force max component initial, final = 195.782 0.00284292 Final line search alpha, max atom move = 0.0980995 0.000278889 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.424 | 33.424 | 33.424 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15533 | 0.15533 | 0.15533 | 0.0 | 0.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5524 | | | 1.62 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15161 ave 15161 max 15161 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: 446220 ave 446220 max 446220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446220 Ave neighs/atom = 177.494 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 16 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 9.934 | 9.934 | 9.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9323.1979 0 -9323.1979 -1181.8844 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15181 ave 15181 max 15181 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: 449392 ave 449392 max 449392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449392 Ave neighs/atom = 178.756 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) = 9.934 | 9.934 | 9.934 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 -9323.1979 -9323.1979 73.238025 147.03319 4.1195043 -1181.8844 -1181.8844 -0.10229468 -3545.4798 -0.071034594 2.5149673 663.32767 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15181 ave 15181 max 15181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224696 ave 224696 max 224696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449392 ave 449392 max 449392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449392 Ave neighs/atom = 178.756 Neighbor list builds = 0 Dangerous builds = 0 2514 -9323.19787925645 eV 2.51496733823152 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:46