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 = 3.15015 3.15015 3.15015 Created orthogonal box = (0 -36.7399 0) to (12.9884 36.7399 4.45499) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.34817 5.40247 4.45499 Created 138 atoms create_atoms CPU = 0.000232935 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.34817 5.40247 4.45499 Created 138 atoms create_atoms CPU = 0.000114202 secs 138 atoms in group lower Displacing atoms ... 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 4 19 2 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 270 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 4 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1792.8352 0 -1792.8352 23808.281 58 0 -1824.8522 0 -1824.8522 691.07848 Loop time of 0.104946 on 1 procs for 58 steps with 270 atoms 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1792.83521799 -1824.85063724 -1824.85218852 Force two-norm initial, final = 63.1126 0.161562 Force max component initial, final = 24.65 0.0485027 Final line search alpha, max atom move = 1 0.0485027 Iterations, force evaluations = 58 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10078 | 0.10078 | 0.10078 | 0.0 | 96.03 Neigh | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 1.06 Comm | 0.0020995 | 0.0020995 | 0.0020995 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009618 | | | 0.92 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 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: 37244 ave 37244 max 37244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37244 Ave neighs/atom = 137.941 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1824.8522 0 -1824.8522 691.07848 4251.7845 60 0 -1824.8607 0 -1824.8607 261.96659 4252.5461 Loop time of 0.00419903 on 1 procs for 2 steps with 270 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 = -1824.85218852 -1824.85969415 -1824.86074954 Force two-norm initial, final = 10.7371 2.04016 Force max component initial, final = 9.68407 1.95071 Final line search alpha, max atom move = 0.000245979 0.000479834 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0039129 | 0.0039129 | 0.0039129 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002124 | | | 5.06 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 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: 37044 ave 37044 max 37044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37044 Ave neighs/atom = 137.2 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 4 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1824.8607 0 -1824.8607 261.96659 Loop time of 9.53674e-07 on 1 procs for 0 steps with 270 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: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 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: 37040 ave 37040 max 37040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37040 Ave neighs/atom = 137.185 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) = 4.573 | 4.573 | 4.573 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 -1824.8607 -1824.8607 13.003196 73.479871 4.4507226 261.96659 261.96659 735.7798 -165.63235 215.75231 2.4915702 234.23395 Loop time of 1.90735e-06 on 1 procs for 0 steps with 270 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 | | 1.907e-06 | | |100.00 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18520 ave 18520 max 18520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37040 ave 37040 max 37040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37040 Ave neighs/atom = 137.185 Neighbor list builds = 0 Dangerous builds = 0 270 -1824.86049204529 eV 2.49157020070638 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00