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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -47.4215 0) to (27.3767 47.4215 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86643 5.64498 6.33647 Created 674 atoms create_atoms CPU = 0.000420094 secs 674 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86643 5.64498 6.33647 Created 674 atoms create_atoms CPU = 0.000320911 secs 674 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 26 2 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1324 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.097 | 5.097 | 5.097 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5248.0403 0 -5248.0403 -1993.0661 519 0 -5340.2809 0 -5340.2809 -67581.951 Loop time of 4.04785 on 1 procs for 519 steps with 1324 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5248.04030455 -5340.2757795 -5340.28087308 Force two-norm initial, final = 21.4083 0.247016 Force max component initial, final = 3.91018 0.0537285 Final line search alpha, max atom move = 0.764605 0.0410811 Iterations, force evaluations = 519 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9348 | 3.9348 | 3.9348 | 0.0 | 97.21 Neigh | 0.042224 | 0.042224 | 0.042224 | 0.0 | 1.04 Comm | 0.042321 | 0.042321 | 0.042321 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02852 | | | 0.70 Nlocal: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6385 ave 6385 max 6385 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: 177530 ave 177530 max 177530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177530 Ave neighs/atom = 134.086 Neighbor list builds = 8 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 : 519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.097 | 5.097 | 5.097 Mbytes Step Temp E_pair E_mol TotEng Press Volume 519 0 -5340.2809 0 -5340.2809 -67581.951 16452.573 561 0 -5357.4122 0 -5357.4122 -13763.112 15768.993 Loop time of 0.195167 on 1 procs for 42 steps with 1324 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5340.28087308 -5357.40710732 -5357.41219064 Force two-norm initial, final = 949.878 5.4856 Force max component initial, final = 830.211 3.15414 Final line search alpha, max atom move = 0.000108137 0.00034108 Iterations, force evaluations = 42 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18159 | 0.18159 | 0.18159 | 0.0 | 93.04 Neigh | 0.0053039 | 0.0053039 | 0.0053039 | 0.0 | 2.72 Comm | 0.0018964 | 0.0018964 | 0.0018964 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006377 | | | 3.27 Nlocal: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6492 ave 6492 max 6492 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: 185468 ave 185468 max 185468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185468 Ave neighs/atom = 140.082 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.235 | 5.235 | 5.235 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5357.4122 0 -5357.4122 -13763.112 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1324 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: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6492 ave 6492 max 6492 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: 185730 ave 185730 max 185730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185730 Ave neighs/atom = 140.279 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) = 5.235 | 5.235 | 5.235 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 -5357.4122 -5357.4122 26.355809 94.842972 6.3084469 -13763.112 -13763.112 308.51908 -41867.432 269.57767 2.2272365 3040.4812 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1324 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: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6492 ave 6492 max 6492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92865 ave 92865 max 92865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185730 ave 185730 max 185730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185730 Ave neighs/atom = 140.279 Neighbor list builds = 0 Dangerous builds = 0 1324 -5357.41219063754 eV 2.22723646900493 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04