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 = 3.64613 3.64613 3.64613 Created orthogonal box = (0 -63.1564 0) to (25.782 63.1564 8.93115) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.18768 5.47324 5.9541 Created 1204 atoms create_atoms CPU = 0.000581026 secs 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.18768 5.47324 5.9541 Created 1204 atoms create_atoms CPU = 0.000450134 secs 1204 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 30 3 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 24 atoms, new total = 2384 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 30 3 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) = 6.97 | 6.97 | 6.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9213.7991 0 -9213.7991 2931.0005 38 0 -9282.5697 0 -9282.5697 -9079.4379 Loop time of 0.534404 on 1 procs for 38 steps with 2384 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9213.79908737 -9282.56109204 -9282.56968705 Force two-norm initial, final = 47.6868 0.397562 Force max component initial, final = 8.11814 0.0443759 Final line search alpha, max atom move = 1 0.0443759 Iterations, force evaluations = 38 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51189 | 0.51189 | 0.51189 | 0.0 | 95.79 Neigh | 0.014766 | 0.014766 | 0.014766 | 0.0 | 2.76 Comm | 0.0043497 | 0.0043497 | 0.0043497 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003399 | | | 0.64 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10812 ave 10812 max 10812 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: 529522 ave 529522 max 529522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529522 Ave neighs/atom = 222.115 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.97 | 6.97 | 6.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -9282.5697 0 -9282.5697 -9079.4379 29085.134 41 0 -9282.8833 0 -9282.8833 -2252.5185 28964.575 Loop time of 0.0328612 on 1 procs for 3 steps with 2384 atoms 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9282.56968705 -9282.88213425 -9282.88328177 Force two-norm initial, final = 213.408 2.09971 Force max component initial, final = 152.114 1.92082 Final line search alpha, max atom move = 8.59032e-05 0.000165004 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031792 | 0.031792 | 0.031792 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008163 | | | 2.48 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10812 ave 10812 max 10812 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: 530046 ave 530046 max 530046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530046 Ave neighs/atom = 222.335 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 30 3 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) = 7.107 | 7.107 | 7.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9282.8833 0 -9282.8833 -2252.5185 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10812 ave 10812 max 10812 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: 530440 ave 530440 max 530440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530440 Ave neighs/atom = 222.5 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) = 7.107 | 7.107 | 7.107 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 -9282.8833 -9282.8833 25.731001 126.31278 8.9117544 -2252.5185 -2252.5185 106.03999 -6823.1792 -40.416302 2.4435957 1048.5235 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10812 ave 10812 max 10812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265220 ave 265220 max 265220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530440 ave 530440 max 530440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530440 Ave neighs/atom = 222.5 Neighbor list builds = 0 Dangerous builds = 0 2384 -9282.88328176945 eV 2.44359570960401 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00