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 = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -58.0098 0) to (41.0162 58.0098 5.74342) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.43392 5.11815 5.74342 Created 823 atoms create_atoms CPU = 0.000347853 secs 823 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.43392 5.11815 5.74342 Created 823 atoms create_atoms CPU = 0.000215054 secs 823 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 24 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 39 atoms, new total = 1607 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 5.969 | 5.969 | 5.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4276.7659 0 -4276.7659 32.6393 259 0 -4318.3592 0 -4318.3592 -7751.9051 Loop time of 4.00829 on 1 procs for 259 steps with 1607 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4276.76594299 -4318.35518693 -4318.35915449 Force two-norm initial, final = 14.3964 0.214821 Force max component initial, final = 1.79728 0.0676571 Final line search alpha, max atom move = 0.6763 0.0457565 Iterations, force evaluations = 259 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8937 | 3.8937 | 3.8937 | 0.0 | 97.14 Neigh | 0.064759 | 0.064759 | 0.064759 | 0.0 | 1.62 Comm | 0.031913 | 0.031913 | 0.031913 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01794 | | | 0.45 Nlocal: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10746 ave 10746 max 10746 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: 360342 ave 360342 max 360342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360342 Ave neighs/atom = 224.233 Neighbor list builds = 7 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 : 259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.969 | 5.969 | 5.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 259 0 -4318.3592 0 -4318.3592 -7751.9051 27331.158 267 0 -4319.0519 0 -4319.0519 -927.1681 27071.111 Loop time of 0.0968552 on 1 procs for 8 steps with 1607 atoms 103.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4318.35915449 -4319.05177721 -4319.05185922 Force two-norm initial, final = 190.02 0.320693 Force max component initial, final = 167.344 0.0548189 Final line search alpha, max atom move = 0.000549487 3.01223e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093859 | 0.093859 | 0.093859 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002324 | | | 2.40 Nlocal: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10744 ave 10744 max 10744 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: 360392 ave 360392 max 360392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360392 Ave neighs/atom = 224.264 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 6.107 | 6.107 | 6.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4319.0519 0 -4319.0519 -927.1681 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1607 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: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10785 ave 10785 max 10785 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: 361526 ave 361526 max 361526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361526 Ave neighs/atom = 224.97 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) = 6.107 | 6.107 | 6.107 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 -4319.0519 -4319.0519 40.742517 116.01958 5.7269964 -927.1681 -927.1681 0.92307934 -2779.1923 -3.2351243 2.4683053 1507.2641 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1607 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: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10785 ave 10785 max 10785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180763 ave 180763 max 180763 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361526 ave 361526 max 361526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361526 Ave neighs/atom = 224.97 Neighbor list builds = 0 Dangerous builds = 0 1607 -4319.05185922042 eV 2.46830531065875 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04