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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -55.6497 0) to (27.823 55.6497 3.65334) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.79708 4.79708 3.65334 Created 465 atoms create_atoms CPU = 0.00027585 secs 465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.79708 4.79708 3.65334 Created 465 atoms create_atoms CPU = 0.000139952 secs 465 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 7 26 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 924 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.419 | 5.419 | 5.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2973.4009 0 -2973.4009 8690.2759 26 0 -3005.3491 0 -3005.3491 -1820.9018 Loop time of 0.158526 on 1 procs for 26 steps with 924 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2973.40086721 -3005.34616142 -3005.34905708 Force two-norm initial, final = 39.9262 0.212005 Force max component initial, final = 10.3474 0.04255 Final line search alpha, max atom move = 1 0.04255 Iterations, force evaluations = 26 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15018 | 0.15018 | 0.15018 | 0.0 | 94.74 Neigh | 0.0051999 | 0.0051999 | 0.0051999 | 0.0 | 3.28 Comm | 0.0020838 | 0.0020838 | 0.0020838 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001062 | | | 0.67 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8670 ave 8670 max 8670 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: 206410 ave 206410 max 206410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206410 Ave neighs/atom = 223.387 Neighbor list builds = 1 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.419 | 5.419 | 5.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -3005.3491 0 -3005.3491 -1820.9018 11313.272 30 0 -3005.3916 0 -3005.3916 -403.88329 11300.837 Loop time of 0.0256059 on 1 procs for 4 steps with 924 atoms 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3005.34905708 -3005.39033178 -3005.39161258 Force two-norm initial, final = 27.5078 3.24572 Force max component initial, final = 27.4816 3.17923 Final line search alpha, max atom move = 0.000175901 0.000559229 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024442 | 0.024442 | 0.024442 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008538 | | | 3.33 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8682 ave 8682 max 8682 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: 206488 ave 206488 max 206488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206488 Ave neighs/atom = 223.472 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 7 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.557 | 5.557 | 5.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3005.3916 0 -3005.3916 -403.88329 Loop time of 1.90735e-06 on 1 procs for 0 steps with 924 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: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 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: 206526 ave 206526 max 206526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206526 Ave neighs/atom = 223.513 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) = 5.557 | 5.557 | 5.557 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 -3005.3916 -3005.3916 27.742933 111.29946 3.6598657 -403.88329 -403.88329 84.659014 -1747.8495 451.54064 2.2909776 381.83238 Loop time of 9.53674e-07 on 1 procs for 0 steps with 924 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: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103263 ave 103263 max 103263 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206526 ave 206526 max 206526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206526 Ave neighs/atom = 223.513 Neighbor list builds = 0 Dangerous builds = 0 924 -3005.39161258068 eV 2.29097762594896 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00