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 = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -81.7516 0) to (50.0599 81.7516 10.1136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.78924 5.83911 6.74242 Created 2356 atoms create_atoms CPU = 0.000678062 secs 2356 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.78924 5.83911 6.74242 Created 2356 atoms create_atoms CPU = 0.00060606 secs 2356 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 36 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 4678 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 12.3 | 12.3 | 12.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17309.1 0 -17309.1 -2539.6794 23 0 -17343.809 0 -17343.809 -3884.4964 Loop time of 1.03779 on 1 procs for 23 steps with 4678 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17309.0997107 -17343.7960115 -17343.8094266 Force two-norm initial, final = 35.0945 0.286143 Force max component initial, final = 5.70761 0.059429 Final line search alpha, max atom move = 1 0.059429 Iterations, force evaluations = 23 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0306 | 1.0306 | 1.0306 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034561 | 0.0034561 | 0.0034561 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003746 | | | 0.36 Nlocal: 4678 ave 4678 max 4678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14873 ave 14873 max 14873 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: 820960 ave 820960 max 820960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820960 Ave neighs/atom = 175.494 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.3 | 12.3 | 12.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -17343.809 0 -17343.809 -3884.4964 82779.604 26 0 -17344.141 0 -17344.141 -500.06441 82501.471 Loop time of 0.195554 on 1 procs for 3 steps with 4678 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17343.8094266 -17344.1362613 -17344.1414541 Force two-norm initial, final = 269.021 0.314306 Force max component initial, final = 208.034 0.072956 Final line search alpha, max atom move = 8.00725e-05 5.84177e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19286 | 0.19286 | 0.19286 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002174 | | | 1.11 Nlocal: 4678 ave 4678 max 4678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14910 ave 14910 max 14910 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: 827534 ave 827534 max 827534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827534 Ave neighs/atom = 176.899 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 11.81 | 11.81 | 11.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17344.141 0 -17344.141 -500.06441 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4678 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: 4678 ave 4678 max 4678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14924 ave 14924 max 14924 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: 829366 ave 829366 max 829366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 829366 Ave neighs/atom = 177.291 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) = 11.81 | 11.81 | 11.81 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 -17344.141 -17344.141 50.009639 163.50323 10.089779 -500.06441 -500.06441 1.0161835 -1502.6229 1.4134621 2.5773 2218.525 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4678 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: 4678 ave 4678 max 4678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14924 ave 14924 max 14924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 414683 ave 414683 max 414683 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 829366 ave 829366 max 829366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 829366 Ave neighs/atom = 177.291 Neighbor list builds = 0 Dangerous builds = 0 4678 -17344.1414540986 eV 2.57730004980869 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01