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 -69.1575 0) to (39.926 69.1575 6.2609) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89072 5.29046 6.2609 Created 1466 atoms create_atoms CPU = 0.000588894 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89072 5.29046 6.2609 Created 1466 atoms create_atoms CPU = 0.000503063 secs 1466 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 = 15 51 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2896 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 = 15 51 3 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) = 5.324 | 5.324 | 5.324 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10194.625 0 -10194.625 -1387.354 24 0 -10233.014 0 -10233.014 -10029.211 Loop time of 0.362037 on 1 procs for 24 steps with 2896 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10194.6245124 -10233.0141017 -10233.0141017 Force two-norm initial, final = 26.3778 1.00891 Force max component initial, final = 7.71833 0.188127 Final line search alpha, max atom move = 9.9561e-09 1.87301e-09 Iterations, force evaluations = 24 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35428 | 0.35428 | 0.35428 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039957 | 0.0039957 | 0.0039957 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00376 | | | 1.04 Nlocal: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7688 ave 7688 max 7688 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: 155212 ave 155212 max 155212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155212 Ave neighs/atom = 53.5953 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.324 | 5.324 | 5.324 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -10233.014 0 -10233.014 -10029.211 34574.931 28 0 -10233.54 0 -10233.54 -3421.4726 34406.4 Loop time of 0.0336988 on 1 procs for 4 steps with 2896 atoms 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10233.0141017 -10233.5400039 -10233.5404423 Force two-norm initial, final = 231.418 1.08669 Force max component initial, final = 167.375 0.296759 Final line search alpha, max atom move = 0.000284922 8.45532e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031909 | 0.031909 | 0.031909 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001465 | | | 4.35 Nlocal: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7694 ave 7694 max 7694 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: 156736 ave 156736 max 156736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156736 Ave neighs/atom = 54.1215 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 = 15 51 3 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) = 5.462 | 5.462 | 5.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 10179.18 0 10179.18 -3421.4726 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2896 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: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7704 ave 7704 max 7704 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: 156812 ave 156812 max 156812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156812 Ave neighs/atom = 54.1478 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) = 5.462 | 5.462 | 5.462 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 10179.18 -10233.54 39.818133 138.31494 6.2472553 -3421.4726 -3421.4726 1.6506822 -10252.28 -13.788832 2.2565492 928.55741 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2896 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 | | 1.907e-06 | | |100.00 Nlocal: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7704 ave 7704 max 7704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78406 ave 78406 max 78406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156812 ave 156812 max 156812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156812 Ave neighs/atom = 54.1478 Neighbor list builds = 0 Dangerous builds = 0 2896 10179.1797200827 eV 2.25654922968104 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00