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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -49.2616 0) to (24.6294 49.2616 2.88265) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.71128 3.71128 2.88265 Created 293 atoms create_atoms CPU = 0.00022006 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.71128 3.71128 2.88265 Created 293 atoms create_atoms CPU = 8.89301e-05 secs 293 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 23 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 582 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.946 | 4.946 | 4.946 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2205.6634 0 -2205.6634 18223.342 67 0 -2246.1998 0 -2246.1998 2937.9245 Loop time of 0.380682 on 1 procs for 67 steps with 582 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2205.66335517 -2246.1979297 -2246.19978997 Force two-norm initial, final = 70.8106 0.176107 Force max component initial, final = 29.4396 0.0334145 Final line search alpha, max atom move = 1 0.0334145 Iterations, force evaluations = 67 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36971 | 0.36971 | 0.36971 | 0.0 | 97.12 Neigh | 0.0025511 | 0.0025511 | 0.0025511 | 0.0 | 0.67 Comm | 0.0059981 | 0.0059981 | 0.0059981 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002425 | | | 0.64 Nlocal: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7538 ave 7538 max 7538 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: 140690 ave 140690 max 140690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140690 Ave neighs/atom = 241.735 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.946 | 4.946 | 4.946 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -2246.1998 0 -2246.1998 2937.9245 6994.9422 84 0 -2246.8061 0 -2246.8061 8871.6493 6970.1228 Loop time of 0.060919 on 1 procs for 17 steps with 582 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2246.19978997 -2246.80482045 -2246.80606013 Force two-norm initial, final = 56.0217 2.13674 Force max component initial, final = 48.8308 1.44767 Final line search alpha, max atom move = 0.000526991 0.000762906 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057791 | 0.057791 | 0.057791 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002344 | | | 3.85 Nlocal: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7545 ave 7545 max 7545 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: 141102 ave 141102 max 141102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141102 Ave neighs/atom = 242.443 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.083 | 5.083 | 5.083 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2246.8061 0 -2246.8061 8871.6493 Loop time of 9.53674e-07 on 1 procs for 0 steps with 582 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: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7510 ave 7510 max 7510 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: 139502 ave 139502 max 139502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139502 Ave neighs/atom = 239.694 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) = 5.083 | 5.083 | 5.083 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 -2246.8061 -2246.8061 24.955208 98.523264 2.8349176 8871.6493 8871.6493 -337.16782 27240.661 -288.54507 2.3345293 396.39644 Loop time of 2.14577e-06 on 1 procs for 0 steps with 582 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: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7510 ave 7510 max 7510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69751 ave 69751 max 69751 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139502 ave 139502 max 139502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139502 Ave neighs/atom = 239.694 Neighbor list builds = 0 Dangerous builds = 0 582 -2246.80606013317 eV 2.33452932464638 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00