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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -80.0566 0) to (80.0525 80.0566 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68901 5.68901 4.03299 Created 1577 atoms create_atoms CPU = 0.000416994 secs 1577 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68901 5.68901 4.03299 Created 1577 atoms create_atoms CPU = 0.000282049 secs 1577 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 12 24 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 35 atoms, new total = 3119 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 12 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 21.19 | 21.19 | 21.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9018.0441 0 -9018.0441 71.530515 447 0 -9098.6069 0 -9098.6069 -6959.5866 Loop time of 34.3939 on 1 procs for 447 steps with 3119 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 = -9018.0440967 -9098.60692315 -9098.60692315 Force two-norm initial, final = 26.6819 4.83438e-05 Force max component initial, final = 5.47946 8.04054e-06 Final line search alpha, max atom move = 1 8.04054e-06 Iterations, force evaluations = 447 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.082 | 34.082 | 34.082 | 0.0 | 99.09 Neigh | 0.11917 | 0.11917 | 0.11917 | 0.0 | 0.35 Comm | 0.14308 | 0.14308 | 0.14308 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04949 | | | 0.14 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 36121 ave 36121 max 36121 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: 2.0658e+06 ave 2.0658e+06 max 2.0658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2065796 Ave neighs/atom = 662.326 Neighbor list builds = 4 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 : 447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 447 0 -9098.6069 0 -9098.6069 -6959.5866 51692.68 1447 0 -9099.1165 0 -9099.1165 -2976.0978 51412.486 Loop time of 82.6949 on 1 procs for 1000 steps with 3119 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 = -9098.60692315 -9099.11646684 -9099.11646691 Force two-norm initial, final = 183.069 0.0629208 Force max component initial, final = 164.527 0.0624134 Final line search alpha, max atom move = 0.0271054 0.00169174 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.524 | 81.524 | 81.524 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31815 | 0.31815 | 0.31815 | 0.0 | 0.38 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8523 | | | 1.03 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 36129 ave 36129 max 36129 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: 2.05866e+06 ave 2.05866e+06 max 2.05866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2058660 Ave neighs/atom = 660.038 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 12 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 19.7 | 19.7 | 19.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9099.1165 0 -9099.1165 -2976.0978 Loop time of 1.00136e-05 on 1 procs for 0 steps with 3119 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 | | 1.001e-05 | | |100.00 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 36121 ave 36121 max 36121 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: 2.06261e+06 ave 2.06261e+06 max 2.06261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2062606 Ave neighs/atom = 661.304 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.7 | 19.7 | 19.7 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 -9099.1165 -9099.1165 80.168742 160.11314 4.005314 -2976.0978 -2976.0978 0.19438697 -8930.4195 1.9316539 2.5570094 368.50253 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 36121 ave 36121 max 36121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0313e+06 ave 1.0313e+06 max 1.0313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.06261e+06 ave 2.06261e+06 max 2.06261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2062606 Ave neighs/atom = 661.304 Neighbor list builds = 0 Dangerous builds = 0 3119 -9099.1164669063 eV 2.55700940149906 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:57