LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -57.1497 0) to (28.573 57.1497 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.15252 5.15252 3.6584 Created 490 atoms create_atoms CPU = 0.000197172 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.15252 5.15252 3.6584 Created 490 atoms create_atoms CPU = 0.000106096 secs 490 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 27 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 975 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3740.6654 0 -3740.6654 16612.773 201 0 -3795.4305 0 -3795.4305 -10511.655 Loop time of 1.77804 on 1 procs for 201 steps with 975 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3740.66537762 -3795.42671099 -3795.43046077 Force two-norm initial, final = 46.4866 0.189862 Force max component initial, final = 13.2248 0.0403541 Final line search alpha, max atom move = 1 0.0403541 Iterations, force evaluations = 201 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7332 | 1.7332 | 1.7332 | 0.0 | 97.48 Neigh | 0.014186 | 0.014186 | 0.014186 | 0.0 | 0.80 Comm | 0.021426 | 0.021426 | 0.021426 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009182 | | | 0.52 Nlocal: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9873 ave 9873 max 9873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202664 ave 202664 max 202664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202664 Ave neighs/atom = 207.861 Neighbor list builds = 3 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.434 | 5.434 | 5.434 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201 0 -3795.4305 0 -3795.4305 -10511.655 11947.919 258 0 -3813.2693 0 -3813.2693 -19216.103 12008.623 Loop time of 0.307293 on 1 procs for 57 steps with 975 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3795.43046077 -3813.26832592 -3813.26927288 Force two-norm initial, final = 517.641 3.84197 Force max component initial, final = 418.463 2.31811 Final line search alpha, max atom move = 0.000302478 0.000701177 Iterations, force evaluations = 57 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29092 | 0.29092 | 0.29092 | 0.0 | 94.67 Neigh | 0.0035698 | 0.0035698 | 0.0035698 | 0.0 | 1.16 Comm | 0.0031333 | 0.0031333 | 0.0031333 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009669 | | | 3.15 Nlocal: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8115 ave 8115 max 8115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203242 ave 203242 max 203242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203242 Ave neighs/atom = 208.453 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.558 | 5.558 | 5.558 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3813.2693 0 -3813.2693 -19216.103 Loop time of 1.19209e-06 on 1 procs for 0 steps with 975 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: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8120 ave 8120 max 8120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201298 ave 201298 max 201298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201298 Ave neighs/atom = 206.459 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.558 | 5.558 | 5.558 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 -3813.2693 -3813.2693 27.420088 114.29948 3.8315993 -19216.103 -19216.103 296.80017 -58174.392 229.28346 2.2828636 406.54981 Loop time of 1.19209e-06 on 1 procs for 0 steps with 975 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: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8120 ave 8120 max 8120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100649 ave 100649 max 100649 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201298 ave 201298 max 201298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201298 Ave neighs/atom = 206.459 Neighbor list builds = 0 Dangerous builds = 0 975 -3813.26927287987 eV 2.2828635617037 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02