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 -45.2844 0) to (45.2804 45.2844 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.70916 4.70916 4.05 Created 502 atoms create_atoms CPU = 0.000247002 secs 502 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.70916 4.70916 4.05 Created 502 atoms create_atoms CPU = 0.000115156 secs 502 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 = 13 26 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 20 atoms, new total = 984 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 = 13 26 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) = 11.95 | 11.95 | 11.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3266.3653 0 -3266.3653 4501.9275 244 0 -3290.143 0 -3290.143 -4522.1243 Loop time of 5.06263 on 1 procs for 244 steps with 984 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3266.36525135 -3290.14302241 -3290.14302241 Force two-norm initial, final = 33.6189 1.8538e-05 Force max component initial, final = 8.57051 3.98246e-06 Final line search alpha, max atom move = 1 3.98246e-06 Iterations, force evaluations = 244 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0309 | 5.0309 | 5.0309 | 0.0 | 99.37 Neigh | 0.0029361 | 0.0029361 | 0.0029361 | 0.0 | 0.06 Comm | 0.017099 | 0.017099 | 0.017099 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01166 | | | 0.23 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5689 ave 5689 max 5689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38608 ave 38608 max 38608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77216 ave 77216 max 77216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77216 Ave neighs/atom = 78.4715 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 : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.96 | 11.96 | 11.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 244 0 -3290.143 0 -3290.143 -4522.1243 16609.003 1244 0 -3290.2378 0 -3290.2378 -1261.7528 16535.01 Loop time of 21.3214 on 1 procs for 1000 steps with 984 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3290.14302241 -3290.23778068 -3290.23778077 Force two-norm initial, final = 54.3715 0.0408439 Force max component initial, final = 44.1374 0.0301367 Final line search alpha, max atom move = 0.108022 0.00325543 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.023 | 21.023 | 21.023 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063633 | 0.063633 | 0.063633 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2349 | | | 1.10 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698 ave 5698 max 5698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38578 ave 38578 max 38578 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77156 ave 77156 max 77156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77156 Ave neighs/atom = 78.4106 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 = 13 26 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) = 10.84 | 10.84 | 10.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3290.2378 0 -3290.2378 -1261.7528 Loop time of 2.14577e-06 on 1 procs for 0 steps with 984 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 | | 2.146e-06 | | |100.00 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698 ave 5698 max 5698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38732 ave 38732 max 38732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77464 ave 77464 max 77464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77464 Ave neighs/atom = 78.7236 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) = 10.84 | 10.84 | 10.84 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 -3290.2378 -3290.2378 45.246597 90.568828 4.0349651 -1261.7528 -1261.7528 -2.917945 -3779.7546 -2.5858667 2.4678325 589.19252 Loop time of 1.90735e-06 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698 ave 5698 max 5698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38732 ave 38732 max 38732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77464 ave 77464 max 77464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77464 Ave neighs/atom = 78.7236 Neighbor list builds = 0 Dangerous builds = 0 984 -3290.23778077171 eV 2.46783251065863 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26