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 = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -83.3718 0) to (51.052 83.3718 10.3141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90398 5.95483 6.87604 Created 2358 atoms create_atoms CPU = 0.000596046 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90398 5.95483 6.87604 Created 2358 atoms create_atoms CPU = 0.00048995 secs 2358 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 ghost atom cutoff = 9 binsize = 4.5, bins = 12 38 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 4656 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 ghost atom cutoff = 9 binsize = 4.5, bins = 12 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 12.31 | 12.31 | 12.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17310.669 0 -17310.669 -258.83555 65 0 -17337.72 0 -17337.72 -2439.743 Loop time of 3.19196 on 1 procs for 65 steps with 4656 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17310.6692603 -17337.7053599 -17337.7202343 Force two-norm initial, final = 24.0921 0.222497 Force max component initial, final = 4.09764 0.0298977 Final line search alpha, max atom move = 1 0.0298977 Iterations, force evaluations = 65 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1083 | 3.1083 | 3.1083 | 0.0 | 97.38 Neigh | 0.060509 | 0.060509 | 0.060509 | 0.0 | 1.90 Comm | 0.011501 | 0.011501 | 0.011501 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01168 | | | 0.37 Nlocal: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14524 ave 14524 max 14524 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: 803316 ave 803316 max 803316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803316 Ave neighs/atom = 172.534 Neighbor list builds = 3 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.31 | 12.31 | 12.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -17337.72 0 -17337.72 -2439.743 87799.542 69 0 -17338.012 0 -17338.012 -520.42919 87364.832 Loop time of 0.195796 on 1 procs for 4 steps with 4656 atoms 102.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17337.7202343 -17338.0114408 -17338.0124709 Force two-norm initial, final = 164.135 0.246607 Force max component initial, final = 123.086 0.0332881 Final line search alpha, max atom move = 0.000272445 9.06918e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19274 | 0.19274 | 0.19274 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002418 | | | 1.23 Nlocal: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14528 ave 14528 max 14528 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: 802368 ave 802368 max 802368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802368 Ave neighs/atom = 172.33 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 ghost atom cutoff = 9 binsize = 4.5, bins = 12 38 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 11.83 | 11.83 | 11.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17338.012 0 -17338.012 -520.42919 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4656 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: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14531 ave 14531 max 14531 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: 804696 ave 804696 max 804696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804696 Ave neighs/atom = 172.83 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) = 11.83 | 11.83 | 11.83 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 -17338.012 -17338.012 50.897838 166.74365 10.294091 -520.42919 -520.42919 -0.2865274 -1560.5615 -0.43951764 2.7433777 2751.818 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4656 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 | | 1.192e-06 | | |100.00 Nlocal: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 402348 ave 402348 max 402348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804696 ave 804696 max 804696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804696 Ave neighs/atom = 172.83 Neighbor list builds = 0 Dangerous builds = 0 4656 -17338.0124709068 eV 2.74337765275743 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03