LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -33.419 0) to (33.4159 33.419 3.1435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.43573 4.43573 3.1435 Created 227 atoms create_atoms CPU = 0.000361919 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.43573 4.43573 3.1435 Created 227 atoms create_atoms CPU = 0.000143051 secs 227 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 14 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 442 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.889 | 4.889 | 4.889 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2849.471 0 -2849.471 19059.366 122 0 -2943.5409 0 -2943.5409 -50016.68 Loop time of 0.899496 on 1 procs for 122 steps with 442 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2849.47102551 -2943.53805949 -2943.54093626 Force two-norm initial, final = 149.303 0.283659 Force max component initial, final = 70.9534 0.0664831 Final line search alpha, max atom move = 0.772467 0.051356 Iterations, force evaluations = 122 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88109 | 0.88109 | 0.88109 | 0.0 | 97.95 Neigh | 0.0033679 | 0.0033679 | 0.0033679 | 0.0 | 0.37 Comm | 0.011096 | 0.011096 | 0.011096 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003943 | | | 0.44 Nlocal: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6401 ave 6401 max 6401 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: 119770 ave 119770 max 119770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119770 Ave neighs/atom = 270.973 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122 0 -2943.5409 0 -2943.5409 -50016.68 7020.8518 172 0 -2952.9606 0 -2952.9606 20322.268 6833.3265 Loop time of 0.179753 on 1 procs for 50 steps with 442 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2943.54093626 -2952.95815062 -2952.96059673 Force two-norm initial, final = 386.772 7.95707 Force max component initial, final = 384.731 4.79691 Final line search alpha, max atom move = 0.00015689 0.000752587 Iterations, force evaluations = 50 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17172 | 0.17172 | 0.17172 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020871 | 0.0020871 | 0.0020871 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00595 | | | 3.31 Nlocal: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6465 ave 6465 max 6465 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: 119644 ave 119644 max 119644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119644 Ave neighs/atom = 270.688 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.027 | 5.027 | 5.027 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2952.9606 0 -2952.9606 20322.268 Loop time of 1.90735e-06 on 1 procs for 0 steps with 442 atoms 104.9% 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: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6409 ave 6409 max 6409 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: 119912 ave 119912 max 119912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119912 Ave neighs/atom = 271.294 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) = 5.027 | 5.027 | 5.027 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 -2952.9606 -2952.9606 34.064152 66.83802 3.0013112 20322.268 20322.268 -1055.4245 63096.062 -1073.8338 2.5716669 342.21575 Loop time of 1.90735e-06 on 1 procs for 0 steps with 442 atoms 157.3% 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: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6409 ave 6409 max 6409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59956 ave 59956 max 59956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119912 ave 119912 max 119912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119912 Ave neighs/atom = 271.294 Neighbor list builds = 0 Dangerous builds = 0 442 -2952.96059672905 eV 2.57166687754299 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01