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 = 2.86 2.86 2.86 Created orthogonal box = (0 -37.4022 0) to (17.6302 37.4022 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.71163 4.5929 4.04465 Created 229 atoms create_atoms CPU = 0.00019598 secs 229 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.71163 4.5929 4.04465 Created 229 atoms create_atoms CPU = 8.29697e-05 secs 229 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 7 28 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 452 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 7 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.447 | 4.447 | 4.447 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -662.04697 0 -662.04697 15490.06 43 0 -683.09538 0 -683.09538 -1299.4968 Loop time of 0.0187051 on 1 procs for 43 steps with 452 atoms 106.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -662.04697318 -683.094822277 -683.095383315 Force two-norm initial, final = 33.2969 0.0940704 Force max component initial, final = 8.5446 0.0182332 Final line search alpha, max atom move = 1 0.0182332 Iterations, force evaluations = 43 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016457 | 0.016457 | 0.016457 | 0.0 | 87.98 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 3.90 Comm | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 4.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000602 | | | 3.22 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2453 ave 2453 max 2453 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: 26044 ave 26044 max 26044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26044 Ave neighs/atom = 57.6195 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.447 | 4.447 | 4.447 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -683.09538 0 -683.09538 -1299.4968 5334.1604 44 0 -683.09571 0 -683.09571 -875.17464 5332.3706 Loop time of 0.0008111 on 1 procs for 1 steps with 452 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -683.095383315 -683.095383315 -683.095710025 Force two-norm initial, final = 2.52807 0.474191 Force max component initial, final = 2.34379 0.431411 Final line search alpha, max atom move = 0.000426658 0.000184065 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 4.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.488e-05 | | | 10.46 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2453 ave 2453 max 2453 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: 26056 ave 26056 max 26056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26056 Ave neighs/atom = 57.646 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.585 | 4.585 | 4.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -683.09571 0 -683.09571 -875.17464 Loop time of 9.53674e-07 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2453 ave 2453 max 2453 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: 26056 ave 26056 max 26056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26056 Ave neighs/atom = 57.646 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) = 4.585 | 4.585 | 4.585 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 -683.09571 -683.09571 17.628526 74.804421 4.0436826 -875.17464 -875.17464 129.61035 -2703.1526 -51.981654 2.2933802 335.59788 Loop time of 9.53674e-07 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2453 ave 2453 max 2453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26056 ave 26056 max 26056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26056 Ave neighs/atom = 57.646 Neighbor list builds = 0 Dangerous builds = 0 452 -683.095710024988 eV 2.29338016815257 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00