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 = 3.615 3.615 3.615 Created orthogonal box = (0 -45.7301 0) to (11.4316 45.7301 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57265 4.57265 3.615 Created 162 atoms create_atoms CPU = 0.000194073 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57265 4.57265 3.615 Created 162 atoms create_atoms CPU = 8.4877e-05 secs 162 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 4 27 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 316 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 4 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 4.454 | 4.454 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1104.8642 0 -1104.8642 4526.4111 54 0 -1113.9551 0 -1113.9551 -9879.6941 Loop time of 0.0974429 on 1 procs for 54 steps with 316 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1104.86424275 -1113.95437037 -1113.95513785 Force two-norm initial, final = 20.6219 0.0649176 Force max component initial, final = 7.58426 0.00647408 Final line search alpha, max atom move = 1 0.00647408 Iterations, force evaluations = 54 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093031 | 0.093031 | 0.093031 | 0.0 | 95.47 Neigh | 0.001143 | 0.001143 | 0.001143 | 0.0 | 1.17 Comm | 0.0022788 | 0.0022788 | 0.0022788 | 0.0 | 2.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009897 | | | 1.02 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 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: 41528 ave 41528 max 41528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41528 Ave neighs/atom = 131.418 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.454 | 4.454 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -1113.9551 0 -1113.9551 -9879.6941 3779.6292 59 0 -1114.0338 0 -1114.0338 -757.94336 3754.1734 Loop time of 0.0101869 on 1 procs for 5 steps with 316 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1113.95513785 -1114.03373043 -1114.03378477 Force two-norm initial, final = 33.0403 0.451954 Force max component initial, final = 24.2927 0.438388 Final line search alpha, max atom move = 0.0346177 0.015176 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0094862 | 0.0094862 | 0.0094862 | 0.0 | 93.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005443 | | | 5.34 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 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: 41620 ave 41620 max 41620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41620 Ave neighs/atom = 131.709 Neighbor list builds = 0 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 4 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 4.589 | 4.589 | 4.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1114.0338 0 -1114.0338 -757.94336 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 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: 41632 ave 41632 max 41632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41632 Ave neighs/atom = 131.747 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) = 4.589 | 4.589 | 4.589 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 -1114.0338 -1114.0338 11.389306 91.460298 3.6039972 -757.94336 -757.94336 186.39903 -2474.2482 14.019134 2.3196498 173.36896 Loop time of 1.19209e-06 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20816 ave 20816 max 20816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41632 ave 41632 max 41632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41632 Ave neighs/atom = 131.747 Neighbor list builds = 0 Dangerous builds = 0 316 -1114.03378476798 eV 2.31964983139755 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00