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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -52.9855 0) to (37.4635 52.9855 5.71314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.96996 6.7767 5.71314 Created 691 atoms create_atoms CPU = 0.00056982 secs 691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.96996 6.7767 5.71314 Created 691 atoms create_atoms CPU = 0.000447989 secs 691 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 18 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1360 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.747 | 6.747 | 6.747 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3881.2794 0 -3881.2794 -719.21062 191 0 -3911.4049 0 -3911.4049 -7017.7686 Loop time of 4.49752 on 1 procs for 191 steps with 1360 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3881.27942918 -3911.40132519 -3911.40491529 Force two-norm initial, final = 14.1166 0.181796 Force max component initial, final = 1.81563 0.0248185 Final line search alpha, max atom move = 1 0.0248185 Iterations, force evaluations = 191 361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4172 | 4.4172 | 4.4172 | 0.0 | 98.21 Neigh | 0.040524 | 0.040524 | 0.040524 | 0.0 | 0.90 Comm | 0.027214 | 0.027214 | 0.027214 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01258 | | | 0.28 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12240 ave 12240 max 12240 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: 537962 ave 537962 max 537962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537962 Ave neighs/atom = 395.56 Neighbor list builds = 4 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 : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.748 | 6.748 | 6.748 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191 0 -3911.4049 0 -3911.4049 -7017.7686 22681.441 197 0 -3911.7103 0 -3911.7103 -5703.9102 22640.051 Loop time of 0.086664 on 1 procs for 6 steps with 1360 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3911.40491529 -3911.71029343 -3911.71033974 Force two-norm initial, final = 101.953 0.417648 Force max component initial, final = 90.0126 0.287664 Final line search alpha, max atom move = 0.000781894 0.000224923 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084907 | 0.084907 | 0.084907 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001277 | | | 1.47 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12289 ave 12289 max 12289 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: 539748 ave 539748 max 539748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539748 Ave neighs/atom = 396.874 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.889 | 6.889 | 6.889 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3911.7103 0 -3911.7103 -5703.9102 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12717 ave 12717 max 12717 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: 539772 ave 539772 max 539772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539772 Ave neighs/atom = 396.891 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) = 6.889 | 6.889 | 6.889 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 -3911.7103 -3911.7103 37.583702 105.971 5.684481 -5703.9102 -5703.9102 -9.3101325 -17082.165 -20.255138 2.7250479 1591.2416 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12717 ave 12717 max 12717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269886 ave 269886 max 269886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539772 ave 539772 max 539772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539772 Ave neighs/atom = 396.891 Neighbor list builds = 0 Dangerous builds = 0 1360 -3911.71033973566 eV 2.7250478814088 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04