LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -65.9385 0) to (23.3115 65.9385 5.14865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.25431 5.62859 5.14865 Created 657 atoms create_atoms CPU = 0.00108504 secs 657 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.25431 5.62859 5.14865 Created 657 atoms create_atoms CPU = 0.000880957 secs 657 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1304 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.334 | 6.334 | 6.334 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4245.622 0 -4245.622 733.30383 50 0 -4263.7129 0 -4263.7129 -5069.429 Loop time of 2.04659 on 1 procs for 50 steps with 1304 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 = -4245.62199166 -4263.70878591 -4263.71294129 Force two-norm initial, final = 23.86 0.176725 Force max component initial, final = 7.7844 0.0129728 Final line search alpha, max atom move = 1 0.0129728 Iterations, force evaluations = 50 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0312 | 2.0312 | 2.0312 | 0.0 | 99.25 Neigh | 0.007436 | 0.007436 | 0.007436 | 0.0 | 0.36 Comm | 0.0053923 | 0.0053923 | 0.0053923 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002599 | | | 0.13 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10945 ave 10945 max 10945 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: 414130 ave 414130 max 414130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414130 Ave neighs/atom = 317.584 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.334 | 6.334 | 6.334 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -4263.7129 0 -4263.7129 -5069.429 15828.26 54 0 -4263.8162 0 -4263.8162 -850.52779 15782.504 Loop time of 0.190714 on 1 procs for 4 steps with 1304 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 = -4263.71294129 -4263.81545558 -4263.81622672 Force two-norm initial, final = 73.0271 0.199193 Force max component initial, final = 69.4897 0.0267533 Final line search alpha, max atom move = 0.000145029 3.87999e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18908 | 0.18908 | 0.18908 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00121 | | | 0.63 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10972 ave 10972 max 10972 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: 413764 ave 413764 max 413764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413764 Ave neighs/atom = 317.304 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.471 | 6.471 | 6.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4263.8162 0 -4263.8162 -850.52779 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 atoms 314.6% 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10972 ave 10972 max 10972 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: 413852 ave 413852 max 413852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413852 Ave neighs/atom = 317.371 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) = 6.471 | 6.471 | 6.471 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 -4263.8162 -4263.8162 23.313751 131.87709 5.1332734 -850.52779 -850.52779 -2.7161466 -2547.5771 -1.2901203 2.41973 481.85727 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 atoms 314.6% 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10972 ave 10972 max 10972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206926 ave 206926 max 206926 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413852 ave 413852 max 413852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413852 Ave neighs/atom = 317.371 Neighbor list builds = 0 Dangerous builds = 0 1304 -4263.81622671917 eV 2.41972995516506 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02