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 = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -33.1272 0) to (40.5685 33.1272 7.73611) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.16326 4.81804 5.1574 Created 661 atoms create_atoms CPU = 0.000403881 secs 661 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.16326 4.81804 5.1574 Created 661 atoms create_atoms CPU = 0.000262976 secs 661 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 1291 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.47 | 5.47 | 5.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7841.4525 0 -7841.4525 27711.94 221 0 -8154.3337 0 -8154.3337 -38523.976 Loop time of 1.37696 on 1 procs for 221 steps with 1291 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7841.4525409 -8154.32611666 -8154.33369218 Force two-norm initial, final = 317.879 0.520054 Force max component initial, final = 65.5323 0.155053 Final line search alpha, max atom move = 0.79379 0.123079 Iterations, force evaluations = 221 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3071 | 1.3071 | 1.3071 | 0.0 | 94.93 Neigh | 0.042859 | 0.042859 | 0.042859 | 0.0 | 3.11 Comm | 0.01584 | 0.01584 | 0.01584 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01117 | | | 0.81 Nlocal: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 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: 206900 ave 206900 max 206900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206900 Ave neighs/atom = 160.263 Neighbor list builds = 8 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 : 221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.471 | 5.471 | 5.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 221 0 -8154.3337 0 -8154.3337 -38523.976 20793.407 230 0 -8159.8453 0 -8159.8453 4245.757 20459.042 Loop time of 0.042264 on 1 procs for 9 steps with 1291 atoms 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8154.33369218 -8159.8398556 -8159.84529265 Force two-norm initial, final = 952.242 2.83977 Force max component initial, final = 695.123 1.64468 Final line search alpha, max atom move = 4.20532e-05 6.9164e-05 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040342 | 0.040342 | 0.040342 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001528 | | | 3.61 Nlocal: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 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: 206862 ave 206862 max 206862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206862 Ave neighs/atom = 160.234 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.609 | 5.609 | 5.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8159.8453 0 -8159.8453 4245.757 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1291 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: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 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: 208760 ave 208760 max 208760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208760 Ave neighs/atom = 161.704 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) = 5.609 | 5.609 | 5.609 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 -8159.8453 -8159.8453 40.235809 66.254368 7.6746406 4245.757 4245.757 127.74087 12728.115 -118.58536 2.5421851 3783.3145 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1291 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: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104380 ave 104380 max 104380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208760 ave 208760 max 208760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208760 Ave neighs/atom = 161.704 Neighbor list builds = 0 Dangerous builds = 0 1291 -8159.84529264599 eV 2.54218509942498 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01