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 -49.5395 0) to (20.2233 49.5395 7.00554) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85358 4.29318 4.67036 Created 601 atoms create_atoms CPU = 0.000417948 secs 601 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85358 4.29318 4.67036 Created 601 atoms create_atoms CPU = 0.000260115 secs 601 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 = 8 37 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1202 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 = 8 37 3 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) = 4.594 | 4.594 | 4.594 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1697.7632 0 -1697.7632 35869.144 97 0 -1825.8085 0 -1825.8085 9547.2048 Loop time of 0.144476 on 1 procs for 97 steps with 1202 atoms 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1697.76319888 -1825.807109 -1825.80852161 Force two-norm initial, final = 169.372 0.139728 Force max component initial, final = 40.1571 0.0507457 Final line search alpha, max atom move = 0.892526 0.0452918 Iterations, force evaluations = 97 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13282 | 0.13282 | 0.13282 | 0.0 | 91.94 Neigh | 0.0029061 | 0.0029061 | 0.0029061 | 0.0 | 2.01 Comm | 0.0044594 | 0.0044594 | 0.0044594 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004286 | | | 2.97 Nlocal: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4250 ave 4250 max 4250 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: 69522 ave 69522 max 69522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69522 Ave neighs/atom = 57.8386 Neighbor list builds = 1 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.594 | 4.594 | 4.594 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -1825.8085 0 -1825.8085 9547.2048 14037.001 100 0 -1825.9135 0 -1825.9135 4430.5877 14092.392 Loop time of 0.00344419 on 1 procs for 3 steps with 1202 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 = -1825.80852161 -1825.91271968 -1825.91349364 Force two-norm initial, final = 75.3755 1.35221 Force max component initial, final = 57.3263 1.30263 Final line search alpha, max atom move = 0.000170421 0.000221995 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029902 | 0.0029902 | 0.0029902 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003619 | | | 10.51 Nlocal: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3953 ave 3953 max 3953 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: 69564 ave 69564 max 69564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69564 Ave neighs/atom = 57.8735 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 = 8 37 3 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) = 4.73 | 4.73 | 4.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1825.9135 0 -1825.9135 4430.5877 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1202 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: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3943 ave 3943 max 3943 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: 69556 ave 69556 max 69556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69556 Ave neighs/atom = 57.8669 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) = 4.73 | 4.73 | 4.73 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 -1825.9135 -1825.9135 20.257526 99.07902 7.0212851 4430.5877 4430.5877 -148.34803 13403.268 36.843577 2.2589121 659.01677 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1202 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: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3943 ave 3943 max 3943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34778 ave 34778 max 34778 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69556 ave 69556 max 69556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69556 Ave neighs/atom = 57.8669 Neighbor list builds = 0 Dangerous builds = 0 1202 -1825.91349364418 eV 2.25891212168303 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00