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 = 2.86 2.86 2.86 Created orthogonal box = (0 -36.4047 0) to (25.74 36.4047 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76667 4.94346 4.04465 Created 326 atoms create_atoms CPU = 0.000365973 secs 326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76667 4.94346 4.04465 Created 326 atoms create_atoms CPU = 0.000215054 secs 326 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 10 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 644 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.494 | 4.494 | 4.494 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -935.72229 0 -935.72229 19780.892 61 0 -974.52411 0 -974.52411 4353.0751 Loop time of 0.0557921 on 1 procs for 61 steps with 644 atoms 107.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -935.722292469 -974.52346676 -974.524107209 Force two-norm initial, final = 75.7104 0.116117 Force max component initial, final = 23.9578 0.0343602 Final line search alpha, max atom move = 1 0.0343602 Iterations, force evaluations = 61 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051617 | 0.051617 | 0.051617 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00247 | 0.00247 | 0.00247 | 0.0 | 4.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001705 | | | 3.06 Nlocal: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3560 ave 3560 max 3560 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: 37144 ave 37144 max 37144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37144 Ave neighs/atom = 57.677 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -974.52411 0 -974.52411 4353.0751 7580.1386 65 0 -974.56129 0 -974.56129 1808.611 7595.3725 Loop time of 0.00380802 on 1 procs for 4 steps with 644 atoms 262.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -974.524107209 -974.561268295 -974.56129408 Force two-norm initial, final = 28.4977 0.150356 Force max component initial, final = 28.4064 0.0433498 Final line search alpha, max atom move = 0.00137084 5.94257e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031819 | 0.0031819 | 0.0031819 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004823 | | | 12.67 Nlocal: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3552 ave 3552 max 3552 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: 37108 ave 37108 max 37108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37108 Ave neighs/atom = 57.6211 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.632 | 4.632 | 4.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -974.56129 0 -974.56129 1808.611 Loop time of 9.53674e-07 on 1 procs for 0 steps with 644 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: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3548 ave 3548 max 3548 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: 37108 ave 37108 max 37108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37108 Ave neighs/atom = 57.6211 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) = 4.632 | 4.632 | 4.632 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 -974.56129 -974.56129 25.808891 72.80943 4.0419608 1808.611 1808.611 1.7854487 5419.0788 4.9687282 2.2995342 461.3594 Loop time of 1.90735e-06 on 1 procs for 0 steps with 644 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: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3548 ave 3548 max 3548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18554 ave 18554 max 18554 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37108 ave 37108 max 37108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37108 Ave neighs/atom = 57.6211 Neighbor list builds = 0 Dangerous builds = 0 644 -974.561294080417 eV 2.29953420341605 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00