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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -51.8694 0) to (18.3376 51.8694 4.05009) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.91984 4.42763 4.05009 Created 330 atoms create_atoms CPU = 0.000389099 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.91984 4.42763 4.05009 Created 330 atoms create_atoms CPU = 0.000225067 secs 330 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 18 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 651 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.843 | 5.843 | 5.843 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2647.4639 0 -2647.4639 13263.419 217 0 -2714.3928 0 -2714.3928 -6833.0959 Loop time of 3.91883 on 1 procs for 217 steps with 651 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2647.46386583 -2714.39026158 -2714.39276367 Force two-norm initial, final = 117.69 0.232685 Force max component initial, final = 44.8091 0.0824461 Final line search alpha, max atom move = 0.954538 0.0786979 Iterations, force evaluations = 217 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8164 | 3.8164 | 3.8164 | 0.0 | 97.39 Neigh | 0.060703 | 0.060703 | 0.060703 | 0.0 | 1.55 Comm | 0.032398 | 0.032398 | 0.032398 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009346 | | | 0.24 Nlocal: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12299 ave 12299 max 12299 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: 382140 ave 382140 max 382140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382140 Ave neighs/atom = 587.005 Neighbor list builds = 8 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 : 217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.844 | 5.844 | 5.844 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217 0 -2714.3928 0 -2714.3928 -6833.0959 7704.5619 247 0 -2720.591 0 -2720.591 -7257.6082 7695.4237 Loop time of 0.343295 on 1 procs for 30 steps with 651 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2714.39276367 -2720.59000302 -2720.59099228 Force two-norm initial, final = 363.2 3.57549 Force max component initial, final = 291.645 2.30071 Final line search alpha, max atom move = 0.00027006 0.000621331 Iterations, force evaluations = 30 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33433 | 0.33433 | 0.33433 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023646 | 0.0023646 | 0.0023646 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006603 | | | 1.92 Nlocal: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12341 ave 12341 max 12341 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: 381372 ave 381372 max 381372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381372 Ave neighs/atom = 585.825 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.983 | 5.983 | 5.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2720.591 0 -2720.591 -7257.6082 Loop time of 9.53674e-07 on 1 procs for 0 steps with 651 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: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12530 ave 12530 max 12530 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: 390404 ave 390404 max 390404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390404 Ave neighs/atom = 599.699 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) = 5.983 | 5.983 | 5.983 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 -2720.591 -2720.591 17.902992 103.73873 4.1434871 -7257.6082 -7257.6082 -97.894166 -22164.981 490.05019 2.2585721 4071.6929 Loop time of 9.53674e-07 on 1 procs for 0 steps with 651 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: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12530 ave 12530 max 12530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195202 ave 195202 max 195202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390404 ave 390404 max 390404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390404 Ave neighs/atom = 599.699 Neighbor list builds = 0 Dangerous builds = 0 651 -2720.59099227633 eV 2.2585721416964 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04