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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -28.1662 0) to (5.74887 28.1662 6.29757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.44932 3.75515 4.19838 Created 242 atoms create_atoms CPU = 0.000241041 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.44932 3.75515 4.19838 Created 242 atoms create_atoms CPU = 0.000113964 secs 242 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 2 13 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 472 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 2 13 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 5.927 | 5.927 | 5.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1405.0575 0 1405.0575 18938197 1 0 1405.0575 0 1405.0575 18938197 Loop time of 0.500525 on 1 procs for 1 steps with 472 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1405.05753236 1405.05753236 1405.05753236 Force two-norm initial, final = 128.485 128.485 Force max component initial, final = 30.0591 30.0591 Final line search alpha, max atom move = 3.87289e-13 1.16415e-11 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49749 | 0.49749 | 0.49749 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006487 | | | 0.13 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9821 ave 9821 max 9821 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: 355468 ave 355468 max 355468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355468 Ave neighs/atom = 753.11 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.927 | 5.927 | 5.927 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 1405.0575 0 1405.0575 18938197 2039.4497 2 0 1405.0575 0 1405.0575 18938197 2039.4497 Loop time of 0.442005 on 1 procs for 1 steps with 472 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1405.05753236 1405.05753236 1405.05753236 Force two-norm initial, final = 34146 34146 Force max component initial, final = 24164.8 24164.8 Final line search alpha, max atom move = 9.63513e-18 2.32831e-13 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43544 | 0.43544 | 0.43544 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018759 | 0.0018759 | 0.0018759 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004693 | | | 1.06 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9821 ave 9821 max 9821 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: 355468 ave 355468 max 355468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355468 Ave neighs/atom = 753.11 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 2 13 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 6.065 | 6.065 | 6.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1405.0575 0 1405.0575 18938197 Loop time of 9.53674e-07 on 1 procs for 0 steps with 472 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: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9821 ave 9821 max 9821 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: 355468 ave 355468 max 355468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355468 Ave neighs/atom = 753.11 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) = 6.065 | 6.065 | 6.065 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 1405.0575 1405.0575 5.7488685 56.332319 6.2975699 18938197 18938197 18952075 18878856 18983661 1.4372171 199.7815 Loop time of 9.53674e-07 on 1 procs for 0 steps with 472 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: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9821 ave 9821 max 9821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177734 ave 177734 max 177734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355468 ave 355468 max 355468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355468 Ave neighs/atom = 753.11 Neighbor list builds = 0 Dangerous builds = 0 472 1405.05753235926 eV 1.43721711673309 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01