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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -36.1509 0) to (18.0736 36.1509 3.61473) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06062 5.06062 3.61473 Created 202 atoms create_atoms CPU = 0.000172138 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06062 5.06062 3.61473 Created 202 atoms create_atoms CPU = 5.29289e-05 secs 202 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 7 27 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 390 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.433 | 4.433 | 4.433 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1365.4133 0 -1365.4133 -5210.0157 31 0 -1370.6076 0 -1370.6076 -20025.775 Loop time of 0.03195 on 1 procs for 31 steps with 390 atoms 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1365.41331506 -1370.60628416 -1370.60760844 Force two-norm initial, final = 7.22477 0.118095 Force max component initial, final = 2.81309 0.0274423 Final line search alpha, max atom move = 1 0.0274423 Iterations, force evaluations = 31 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030816 | 0.030816 | 0.030816 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004354 | | | 1.36 Nlocal: 390 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2458 ave 2458 max 2458 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: 20664 ave 20664 max 20664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20664 Ave neighs/atom = 52.9846 Neighbor list builds = 0 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.433 | 4.433 | 4.433 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -1370.6076 0 -1370.6076 -20025.775 4723.5767 38 0 -1370.8382 0 -1370.8382 -6568.0248 4675.3763 Loop time of 0.0056591 on 1 procs for 7 steps with 390 atoms 176.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1370.60760844 -1370.83696907 -1370.83823101 Force two-norm initial, final = 63.1694 0.167443 Force max component initial, final = 45.0896 0.0345197 Final line search alpha, max atom move = 0.000402146 1.3882e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.005152 | 0.005152 | 0.005152 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003848 | | | 6.80 Nlocal: 390 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2476 ave 2476 max 2476 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: 20992 ave 20992 max 20992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20992 Ave neighs/atom = 53.8256 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.571 | 4.571 | 4.571 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1352.8723 0 1352.8723 -6568.0248 Loop time of 9.53674e-07 on 1 procs for 0 steps with 390 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: 390 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2483 ave 2483 max 2483 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: 21028 ave 21028 max 21028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21028 Ave neighs/atom = 53.9179 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) = 4.571 | 4.571 | 4.571 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 1352.8723 -1370.8382 18.005742 72.301827 3.591338 -6568.0248 -6568.0248 -4.0491014 -19702.739 2.7137757 2.2430052 66.637235 Loop time of 9.53674e-07 on 1 procs for 0 steps with 390 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: 390 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2483 ave 2483 max 2483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10514 ave 10514 max 10514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21028 ave 21028 max 21028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21028 Ave neighs/atom = 53.9179 Neighbor list builds = 0 Dangerous builds = 0 390 1352.87227992303 eV 2.24300521689888 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00