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 -53.234 0) to (53.23 53.234 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.61532 4.61532 4.047 Created 694 atoms create_atoms CPU = 0.000308037 secs 694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.61532 4.61532 4.047 Created 694 atoms create_atoms CPU = 0.000154018 secs 694 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 = 15 30 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 = 1364 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 = 15 30 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) = 13.22 | 13.22 | 13.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4547.7264 0 -4547.7264 -117.46386 219 0 -4567.9244 0 -4567.9244 -6908.2345 Loop time of 9.56842 on 1 procs for 219 steps with 1364 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 = -4547.72638572 -4567.92439367 -4567.92439367 Force two-norm initial, final = 19.9897 1.02425e-05 Force max component initial, final = 6.24159 1.80578e-06 Final line search alpha, max atom move = 1 1.80578e-06 Iterations, force evaluations = 219 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5358 | 9.5358 | 9.5358 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019141 | 0.019141 | 0.019141 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0135 | | | 0.14 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7401 ave 7401 max 7401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58022 ave 58022 max 58022 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116044 ave 116044 max 116044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116044 Ave neighs/atom = 85.0762 Neighbor list builds = 0 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 : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.23 | 13.23 | 13.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219 0 -4567.9244 0 -4567.9244 -6908.2345 22935.52 1219 0 -4568.2263 0 -4568.2263 -1769.4706 22780.102 Loop time of 44.2582 on 1 procs for 1000 steps with 1364 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 = -4567.92439367 -4568.22625108 -4568.22625108 Force two-norm initial, final = 118.119 0.00310483 Force max component initial, final = 96.0783 0.00208423 Final line search alpha, max atom move = 0.760827 0.00158574 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.888 | 43.888 | 43.888 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080191 | 0.080191 | 0.080191 | 0.0 | 0.18 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2901 | | | 0.66 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58166 ave 58166 max 58166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116332 ave 116332 max 116332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116332 Ave neighs/atom = 85.2874 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 = 15 30 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) = 12.1 | 12.1 | 12.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4568.2263 0 -4568.2263 -1769.4706 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1364 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: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58228 ave 58228 max 58228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116456 ave 116456 max 116456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116456 Ave neighs/atom = 85.3783 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) = 12.1 | 12.1 | 12.1 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 -4568.2263 -4568.2263 53.128135 106.46803 4.0272804 -1769.4706 -1769.4706 0.058574044 -5308.6163 0.14587414 2.428544 984.5883 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1364 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: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58228 ave 58228 max 58228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116456 ave 116456 max 116456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116456 Ave neighs/atom = 85.3783 Neighbor list builds = 0 Dangerous builds = 0 1364 -4568.22625108032 eV 2.42854401141243 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:54