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 -31.9786 0) to (6.39515 31.9786 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.83709 3.83709 2.86 Created 51 atoms create_atoms CPU = 0.000172138 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.83709 3.83709 2.86 Created 51 atoms create_atoms CPU = 3.00407e-05 secs 51 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 = 3 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 98 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 = 3 24 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) = 4.36 | 4.36 | 4.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -147.0509 0 -147.0509 -2073.1712 47 0 -148.38945 0 -148.38945 -12200.417 Loop time of 0.00826597 on 1 procs for 47 steps with 98 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -147.050900237 -148.389326294 -148.389447724 Force two-norm initial, final = 2.26464 0.0273848 Force max component initial, final = 0.935486 0.00536639 Final line search alpha, max atom move = 1 0.00536639 Iterations, force evaluations = 47 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0072 | 0.0072 | 0.0072 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 8.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003498 | | | 4.23 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1279 ave 1279 max 1279 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: 5586 ave 5586 max 5586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5586 Ave neighs/atom = 57 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.36 | 4.36 | 4.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -148.38945 0 -148.38945 -12200.417 1169.7872 57 0 -148.44497 0 -148.44497 -827.62601 1159.0768 Loop time of 0.00157404 on 1 procs for 10 steps with 98 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -148.389447724 -148.444956012 -148.444969003 Force two-norm initial, final = 13.9629 0.0832436 Force max component initial, final = 12.3543 0.0320286 Final line search alpha, max atom move = 0.00524585 0.000168018 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 75.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 6.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002937 | | | 18.66 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1279 ave 1279 max 1279 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: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5640 Ave neighs/atom = 57.551 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 = 3 24 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) = 4.498 | 4.498 | 4.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -148.44497 0 -148.44497 -827.62601 Loop time of 9.53674e-07 on 1 procs for 0 steps with 98 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: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1279 ave 1279 max 1279 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: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5640 Ave neighs/atom = 57.551 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) = 4.498 | 4.498 | 4.498 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 -148.44497 -148.44497 6.3920702 63.95726 2.8351813 -827.62601 -827.62601 17.601887 -2537.8405 37.360587 2.4230605 73.102852 Loop time of 9.53674e-07 on 1 procs for 0 steps with 98 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: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1279 ave 1279 max 1279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2820 ave 2820 max 2820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5640 Ave neighs/atom = 57.551 Neighbor list builds = 0 Dangerous builds = 0 98 -148.444969002905 eV 2.42306052533411 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00