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 = 4.05 4.05 4.05 Created orthogonal box = (0 -48.7725 0) to (48.7684 48.7725 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.37234 4.37234 4.05 Created 582 atoms create_atoms CPU = 0.000262022 secs 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.37234 4.37234 4.05 Created 582 atoms create_atoms CPU = 0.000129938 secs 582 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 28 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 22 atoms, new total = 1142 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 28 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) = 12.27 | 12.27 | 12.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3791.6582 0 -3791.6582 3945.7562 279 0 -3823.8154 0 -3823.8154 -6535.24 Loop time of 7.15565 on 1 procs for 279 steps with 1142 atoms 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3791.65823808 -3823.81536493 -3823.81536493 Force two-norm initial, final = 35.8057 9.36729e-06 Force max component initial, final = 10.6684 1.13976e-06 Final line search alpha, max atom move = 1 1.13976e-06 Iterations, force evaluations = 279 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1139 | 7.1139 | 7.1139 | 0.0 | 99.42 Neigh | 0.0035019 | 0.0035019 | 0.0035019 | 0.0 | 0.05 Comm | 0.023145 | 0.023145 | 0.023145 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01511 | | | 0.21 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6356 ave 6356 max 6356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45210 ave 45210 max 45210 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90420 ave 90420 max 90420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90420 Ave neighs/atom = 79.1769 Neighbor list builds = 1 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 : 279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.3 | 12.3 | 12.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 279 0 -3823.8154 0 -3823.8154 -6535.24 19266.32 1279 0 -3823.9928 0 -3823.9928 -2215.4641 19152.153 Loop time of 28.2795 on 1 procs for 1000 steps with 1142 atoms 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3823.81536493 -3823.99276427 -3823.99276427 Force two-norm initial, final = 83.2973 0.0065916 Force max component initial, final = 61.8183 0.00571574 Final line search alpha, max atom move = 0.394253 0.00225345 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.862 | 27.862 | 27.862 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069431 | 0.069431 | 0.069431 | 0.0 | 0.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3485 | | | 1.23 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6238 ave 6238 max 6238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45578 ave 45578 max 45578 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91156 ave 91156 max 91156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91156 Ave neighs/atom = 79.8214 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 28 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) = 11.18 | 11.18 | 11.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3823.9928 0 -3823.9928 -2215.4641 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1142 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45820 ave 45820 max 45820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91640 ave 91640 max 91640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91640 Ave neighs/atom = 80.2452 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) = 11.18 | 11.18 | 11.18 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 -3823.9928 -3823.9928 48.652837 97.544989 4.0355662 -2215.4641 -2215.4641 0.038596265 -6646.9074 0.47644747 2.5676626 302.53392 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1142 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45820 ave 45820 max 45820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91640 ave 91640 max 91640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91640 Ave neighs/atom = 80.2452 Neighbor list builds = 0 Dangerous builds = 0 1142 -3823.99276426886 eV 2.56766256649075 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35