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 -55.0492 0) to (55.0451 55.0492 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0582 5.0582 4.047 Created 742 atoms create_atoms CPU = 0.000256062 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0582 5.0582 4.047 Created 742 atoms create_atoms CPU = 0.000121832 secs 742 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 = 16 32 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 24 atoms, new total = 1460 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 = 16 32 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) = 13.43 | 13.43 | 13.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4868.869 0 -4868.869 -22.372665 295 0 -4890.3929 0 -4890.3929 -6261.7596 Loop time of 14.2915 on 1 procs for 295 steps with 1460 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 = -4868.86900674 -4890.3928752 -4890.3928752 Force two-norm initial, final = 19.2138 1.76926e-05 Force max component initial, final = 4.78266 2.36251e-06 Final line search alpha, max atom move = 1 2.36251e-06 Iterations, force evaluations = 295 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 99.61 Neigh | 0.007607 | 0.007607 | 0.007607 | 0.0 | 0.05 Comm | 0.02797 | 0.02797 | 0.02797 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01963 | | | 0.14 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62258 ave 62258 max 62258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124516 ave 124516 max 124516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124516 Ave neighs/atom = 85.2849 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 : 295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.43 | 13.43 | 13.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 295 0 -4890.3929 0 -4890.3929 -6261.7596 24526.361 1295 0 -4890.6618 0 -4890.6618 -1585.6561 24376.032 Loop time of 48.0124 on 1 procs for 1000 steps with 1460 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 = -4890.3928752 -4890.66176696 -4890.66176696 Force two-norm initial, final = 115.66 0.00399107 Force max component initial, final = 94.4856 0.00161588 Final line search alpha, max atom move = 0.26623 0.000430195 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.614 | 47.614 | 47.614 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086062 | 0.086062 | 0.086062 | 0.0 | 0.18 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3122 | | | 0.65 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7950 ave 7950 max 7950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62270 ave 62270 max 62270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124540 ave 124540 max 124540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124540 Ave neighs/atom = 85.3014 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 = 16 32 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) = 12.31 | 12.31 | 12.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4890.6618 0 -4890.6618 -1585.6561 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8531 ave 8531 max 8531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62342 ave 62342 max 62342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124684 ave 124684 max 124684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124684 Ave neighs/atom = 85.4 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) = 12.31 | 12.31 | 12.31 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 -4890.6618 -4890.6618 54.954989 110.09838 4.0287928 -1585.6561 -1585.6561 -0.10603368 -4756.7634 -0.098975925 2.4131839 1056.0226 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8531 ave 8531 max 8531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62342 ave 62342 max 62342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124684 ave 124684 max 124684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124684 Ave neighs/atom = 85.4 Neighbor list builds = 0 Dangerous builds = 0 1460 -4890.66176696274 eV 2.41318386490742 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:02