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 -57.3457 0) to (33.1069 57.3457 4.95366) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44719 4.5646 4.95366 Created 806 atoms create_atoms CPU = 0.000652075 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44719 4.5646 4.95366 Created 806 atoms create_atoms CPU = 0.000535011 secs 806 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 = 13 43 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 = 1608 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 = 13 43 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) = 4.72 | 4.72 | 4.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2353.0856 0 -2353.0856 20590.214 52 0 -2448.6227 0 -2448.6227 5072.002 Loop time of 0.105114 on 1 procs for 52 steps with 1608 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2353.08561391 -2448.62051533 -2448.62265112 Force two-norm initial, final = 104.115 0.184354 Force max component initial, final = 22.3804 0.051565 Final line search alpha, max atom move = 1 0.051565 Iterations, force evaluations = 52 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098537 | 0.098537 | 0.098537 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003402 | 0.003402 | 0.003402 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003175 | | | 3.02 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5799 ave 5799 max 5799 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: 93224 ave 93224 max 93224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93224 Ave neighs/atom = 57.9751 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.72 | 4.72 | 4.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -2448.6227 0 -2448.6227 5072.002 18809.434 55 0 -2448.7206 0 -2448.7206 895.95661 18870.473 Loop time of 0.00721693 on 1 procs for 3 steps with 1608 atoms 138.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2448.62265112 -2448.72055083 -2448.72057722 Force two-norm initial, final = 84.8821 0.194007 Force max component initial, final = 65.5401 0.0541058 Final line search alpha, max atom move = 0.00125717 6.80203e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0062461 | 0.0062461 | 0.0062461 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007732 | | | 10.71 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5798 ave 5798 max 5798 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: 93240 ave 93240 max 93240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93240 Ave neighs/atom = 57.9851 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 = 13 43 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) = 4.857 | 4.857 | 4.857 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2448.7206 0 -2448.7206 895.95661 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5794 ave 5794 max 5794 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: 93212 ave 93212 max 93212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93212 Ave neighs/atom = 57.9677 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) = 4.857 | 4.857 | 4.857 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 -2448.7206 -2448.7206 33.153631 114.69136 4.962734 895.95661 895.95661 1.4551867 2689.402 -2.987305 2.307941 694.88045 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5794 ave 5794 max 5794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46606 ave 46606 max 46606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93212 ave 93212 max 93212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93212 Ave neighs/atom = 57.9677 Neighbor list builds = 0 Dangerous builds = 0 1608 -2448.72057721548 eV 2.30794104156244 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00