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 -66.3798 0) to (66.3757 66.3798 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67525 5.67525 4.047 Created 1078 atoms create_atoms CPU = 0.000293016 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67525 5.67525 4.047 Created 1078 atoms create_atoms CPU = 0.000209093 secs 1078 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 = 19 38 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 28 atoms, new total = 2128 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 = 19 38 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) = 14.81 | 14.81 | 14.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7091.6595 0 -7091.6595 1427.7936 362 0 -7129.3693 0 -7129.3693 -3816.7913 Loop time of 20.2618 on 1 procs for 362 steps with 2128 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 = -7091.65953869 -7129.36932607 -7129.36932607 Force two-norm initial, final = 31.0596 1.68456e-05 Force max component initial, final = 6.03467 3.87621e-06 Final line search alpha, max atom move = 1 3.87621e-06 Iterations, force evaluations = 362 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.185 | 20.185 | 20.185 | 0.0 | 99.62 Neigh | 0.011136 | 0.011136 | 0.011136 | 0.0 | 0.05 Comm | 0.038324 | 0.038324 | 0.038324 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02768 | | | 0.14 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10724 ave 10724 max 10724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90682 ave 90682 max 90682 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181364 ave 181364 max 181364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181364 Ave neighs/atom = 85.2274 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 : 362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.82 | 14.82 | 14.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 362 0 -7129.3693 0 -7129.3693 -3816.7913 35662.208 1362 0 -7129.5353 0 -7129.5353 -615.81575 35513.846 Loop time of 58.9224 on 1 procs for 1000 steps with 2128 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 = -7129.36932607 -7129.53530468 -7129.53530474 Force two-norm initial, final = 112.254 0.0157532 Force max component initial, final = 80.6756 0.013001 Final line search alpha, max atom move = 0.025967 0.000337597 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.457 | 58.457 | 58.457 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10317 | 0.10317 | 0.10317 | 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 | | 0.3619 | | | 0.61 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10716 ave 10716 max 10716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90680 ave 90680 max 90680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181360 ave 181360 max 181360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181360 Ave neighs/atom = 85.2256 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 = 19 38 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) = 13.69 | 13.69 | 13.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7129.5353 0 -7129.5353 -615.81575 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10740 ave 10740 max 10740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90754 ave 90754 max 90754 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181508 ave 181508 max 181508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181508 Ave neighs/atom = 85.2951 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) = 13.69 | 13.69 | 13.69 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 -7129.5353 -7129.5353 66.229572 132.75955 4.0390571 -615.81575 -615.81575 -0.5852376 -1846.7436 -0.11841939 2.4618318 1501.3475 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2128 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 | | 1.192e-06 | | |100.00 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10740 ave 10740 max 10740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90754 ave 90754 max 90754 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181508 ave 181508 max 181508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181508 Ave neighs/atom = 85.2951 Neighbor list builds = 0 Dangerous builds = 0 2128 -7129.53530473762 eV 2.46183176038293 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:19