LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -63.051 0) to (63.047 63.051 4.06121) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97051 4.97051 4.06121 Created 966 atoms create_atoms CPU = 0.000247955 secs 966 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97051 4.97051 4.06121 Created 966 atoms create_atoms CPU = 0.000169992 secs 966 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 13 26 1 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1904 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 13 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 10.3 | 10.3 | 10.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5069.7182 0 -5069.7182 480.53214 348 0 -5109.0854 0 -5109.0854 -5312.0486 Loop time of 6.53007 on 1 procs for 348 steps with 1904 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5069.71816524 -5109.08544195 -5109.08544195 Force two-norm initial, final = 23.4112 1.32527e-06 Force max component initial, final = 4.32612 1.0549e-07 Final line search alpha, max atom move = 1 1.0549e-07 Iterations, force evaluations = 348 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4237 | 6.4237 | 6.4237 | 0.0 | 98.37 Neigh | 0.019358 | 0.019358 | 0.019358 | 0.0 | 0.30 Comm | 0.059472 | 0.059472 | 0.059472 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02756 | | | 0.42 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15376 ave 15376 max 15376 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: 425168 ave 425168 max 425168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425168 Ave neighs/atom = 223.303 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 : 348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 348 0 -5109.0854 0 -5109.0854 -5312.0486 32288.098 1348 0 -5109.4109 0 -5109.4109 -981.95807 32096.568 Loop time of 20.8064 on 1 procs for 1000 steps with 1904 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5109.08544195 -5109.41084879 -5109.4108541 Force two-norm initial, final = 138.498 0.361869 Force max component initial, final = 111.256 0.325669 Final line search alpha, max atom move = 0.0321606 0.0104737 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.13 | 20.13 | 20.13 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16155 | 0.16155 | 0.16155 | 0.0 | 0.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5145 | | | 2.47 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15430 ave 15430 max 15430 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: 425328 ave 425328 max 425328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425328 Ave neighs/atom = 223.387 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 13 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 9.814 | 9.814 | 9.814 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5109.4109 0 -5109.4109 -981.95807 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15442 ave 15442 max 15442 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: 425688 ave 425688 max 425688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425688 Ave neighs/atom = 223.576 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.814 | 9.814 | 9.814 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 -5109.4109 -5109.4109 62.710392 126.1021 4.0587918 -981.95807 -981.95807 16.169736 -2969.9036 7.8596765 2.5899337 1002.0103 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212844 ave 212844 max 212844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425688 ave 425688 max 425688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425688 Ave neighs/atom = 223.576 Neighbor list builds = 0 Dangerous builds = 0 1904 -5109.41085410497 eV 2.58993371912352 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:27