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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -63.3596 0) to (36.5788 63.3596 5.73601) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.39687 4.84693 5.73601 Created 1466 atoms create_atoms CPU = 0.000764132 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.39687 4.84693 5.73601 Created 1466 atoms create_atoms CPU = 0.000731945 secs 1466 atoms in group lower Displacing atoms ... 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 34 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2898 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11112.606 0 -11112.606 17522.925 464 0 -11271.371 0 -11271.371 131614.95 Loop time of 12.7909 on 1 procs for 464 steps with 2898 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 = -11112.6061127 -11271.3597842 -11271.3708914 Force two-norm initial, final = 160.095 0.589506 Force max component initial, final = 31.2425 0.0400414 Final line search alpha, max atom move = 0.500766 0.0200514 Iterations, force evaluations = 464 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.574 | 12.574 | 12.574 | 0.0 | 98.31 Neigh | 0.076748 | 0.076748 | 0.076748 | 0.0 | 0.60 Comm | 0.085769 | 0.085769 | 0.085769 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05414 | | | 0.42 Nlocal: 2898 ave 2898 max 2898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13746 ave 13746 max 13746 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: 558456 ave 558456 max 558456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558456 Ave neighs/atom = 192.704 Neighbor list builds = 5 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 : 464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 464 0 -11271.371 0 -11271.371 131614.95 26587.769 497 0 -11300.009 0 -11300.009 33898.736 27652.958 Loop time of 0.550989 on 1 procs for 33 steps with 2898 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11271.3708914 -11299.9982435 -11300.0091399 Force two-norm initial, final = 2557.36 9.22013 Force max component initial, final = 2170.47 2.77138 Final line search alpha, max atom move = 3.59935e-05 9.97517e-05 Iterations, force evaluations = 33 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52529 | 0.52529 | 0.52529 | 0.0 | 95.34 Neigh | 0.011008 | 0.011008 | 0.011008 | 0.0 | 2.00 Comm | 0.0032527 | 0.0032527 | 0.0032527 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01143 | | | 2.08 Nlocal: 2898 ave 2898 max 2898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13602 ave 13602 max 13602 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: 536384 ave 536384 max 536384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536384 Ave neighs/atom = 185.088 Neighbor list builds = 1 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 10.41 | 10.41 | 10.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11300.009 0 -11300.009 33898.736 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2898 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: 2898 ave 2898 max 2898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13602 ave 13602 max 13602 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: 535516 ave 535516 max 535516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535516 Ave neighs/atom = 184.788 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) = 10.41 | 10.41 | 10.41 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 -11300.009 -11300.009 37.644605 126.71925 5.7969057 33898.736 33898.736 -105.8258 101964.31 -162.27485 2.2096141 2468.1753 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2898 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: 2898 ave 2898 max 2898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13602 ave 13602 max 13602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267758 ave 267758 max 267758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535516 ave 535516 max 535516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535516 Ave neighs/atom = 184.788 Neighbor list builds = 0 Dangerous builds = 0 2898 -11300.0091398887 eV 2.20961406678687 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13