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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -57.5366 0) to (35.2316 57.5366 8.94883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68251 5.5677 5.96589 Created 1493 atoms create_atoms CPU = 0.00050807 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68251 5.5677 5.96589 Created 1493 atoms create_atoms CPU = 0.000375986 secs 1493 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 27 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2958 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 7.438 | 7.438 | 7.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9533.5637 0 -9533.5637 6162.8774 122 0 -9646.2531 0 -9646.2531 -7480.6035 Loop time of 2.28632 on 1 procs for 122 steps with 2958 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9533.56368124 -9646.24351243 -9646.25305937 Force two-norm initial, final = 78.7773 0.377172 Force max component initial, final = 13.759 0.0357134 Final line search alpha, max atom move = 1 0.0357134 Iterations, force evaluations = 122 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2224 | 2.2224 | 2.2224 | 0.0 | 97.20 Neigh | 0.034451 | 0.034451 | 0.034451 | 0.0 | 1.51 Comm | 0.015899 | 0.015899 | 0.015899 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01359 | | | 0.59 Nlocal: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12055 ave 12055 max 12055 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: 663128 ave 663128 max 663128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663128 Ave neighs/atom = 224.181 Neighbor list builds = 2 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 : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.441 | 7.441 | 7.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122 0 -9646.2531 0 -9646.2531 -7480.6035 36280.414 125 0 -9646.4653 0 -9646.4653 -3118.2156 36156.422 Loop time of 0.0582349 on 1 procs for 3 steps with 2958 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9646.25305937 -9646.46289219 -9646.46534809 Force two-norm initial, final = 169.126 3.9221 Force max component initial, final = 143.816 3.89096 Final line search alpha, max atom move = 6.0278e-05 0.00023454 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056583 | 0.056583 | 0.056583 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001292 | | | 2.22 Nlocal: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12188 ave 12188 max 12188 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: 663160 ave 663160 max 663160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663160 Ave neighs/atom = 224.192 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 7.579 | 7.579 | 7.579 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9646.4653 0 -9646.4653 -3118.2156 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2958 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: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12219 ave 12219 max 12219 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: 663432 ave 663432 max 663432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663432 Ave neighs/atom = 224.284 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) = 7.579 | 7.579 | 7.579 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 -9646.4653 -9646.4653 35.192048 115.07315 8.928262 -3118.2156 -3118.2156 172.22439 -9539.1257 12.254464 2.349471 1014.6435 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2958 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: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12219 ave 12219 max 12219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 331716 ave 331716 max 331716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663432 ave 663432 max 663432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663432 Ave neighs/atom = 224.284 Neighbor list builds = 0 Dangerous builds = 0 2958 -9646.46534809041 eV 2.34947102434442 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02