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 = 4.047 4.047 4.047 Created orthogonal box = (0 -60.167 0) to (60.163 60.167 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71684 5.71684 4.047 Created 885 atoms create_atoms CPU = 0.00027895 secs 885 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71684 5.71684 4.047 Created 885 atoms create_atoms CPU = 0.000159979 secs 885 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 34 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 26 atoms, new total = 1744 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 34 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 14.02 | 14.02 | 14.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5814.1934 0 -5814.1934 392.6035 292 0 -5845.8102 0 -5845.8102 -7624.9715 Loop time of 13.8233 on 1 procs for 292 steps with 1744 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 = -5814.19340867 -5845.81024492 -5845.81024492 Force two-norm initial, final = 21.0328 1.90657e-05 Force max component initial, final = 4.01016 5.29172e-06 Final line search alpha, max atom move = 1 5.29172e-06 Iterations, force evaluations = 292 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.769 | 13.769 | 13.769 | 0.0 | 99.61 Neigh | 0.0082052 | 0.0082052 | 0.0082052 | 0.0 | 0.06 Comm | 0.026591 | 0.026591 | 0.026591 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01946 | | | 0.14 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9088 ave 9088 max 9088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74081 ave 74081 max 74081 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148162 ave 148162 max 148162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148162 Ave neighs/atom = 84.9553 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 : 292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.03 | 14.03 | 14.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292 0 -5845.8102 0 -5845.8102 -7624.9715 29298.876 1292 0 -5846.2862 0 -5846.2862 -1685.8462 29072.171 Loop time of 47.2818 on 1 procs for 1000 steps with 1744 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 = -5845.81024492 -5846.28620219 -5846.28620219 Force two-norm initial, final = 172.419 0.00759432 Force max component initial, final = 124.788 0.00462511 Final line search alpha, max atom move = 0.425229 0.00196673 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.895 | 46.895 | 46.895 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086194 | 0.086194 | 0.086194 | 0.0 | 0.18 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3004 | | | 0.64 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9118 ave 9118 max 9118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74136 ave 74136 max 74136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148272 ave 148272 max 148272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148272 Ave neighs/atom = 85.0183 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 34 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.9 | 12.9 | 12.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5846.2862 0 -5846.2862 -1685.8462 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9250 ave 9250 max 9250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74291 ave 74291 max 74291 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148582 ave 148582 max 148582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148582 Ave neighs/atom = 85.1961 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) = 12.9 | 12.9 | 12.9 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 -5846.2862 -5846.2862 59.939083 120.33404 4.030685 -1685.8462 -1685.8462 -0.22048383 -5057.0642 -0.25386359 2.4262642 579.51038 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9250 ave 9250 max 9250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74291 ave 74291 max 74291 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148582 ave 148582 max 148582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148582 Ave neighs/atom = 85.1961 Neighbor list builds = 0 Dangerous builds = 0 1744 -5846.28620219405 eV 2.42626417558969 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:01