LAMMPS (19 Mar 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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -33.3335 0) to (40.8216 33.3335 6.9001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66532 4.28537 4.60007 Created 841 atoms create_atoms CPU = 0.000771046 secs 841 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66532 4.28537 4.60007 Created 841 atoms create_atoms CPU = 0.000711918 secs 841 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 ghost atom cutoff = 8 binsize = 4, bins = 11 17 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 1652 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.944 | 5.944 | 5.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6324.1939 0 -6324.1939 33474.944 455 0 -6614.4493 0 -6614.4493 37258.396 Loop time of 6.27206 on 1 procs for 455 steps with 1652 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 = -6324.19389316 -6614.44299613 -6614.44927647 Force two-norm initial, final = 260.924 0.291461 Force max component initial, final = 52.566 0.079544 Final line search alpha, max atom move = 0.648897 0.0516158 Iterations, force evaluations = 455 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1221 | 6.1221 | 6.1221 | 0.0 | 97.61 Neigh | 0.070897 | 0.070897 | 0.070897 | 0.0 | 1.13 Comm | 0.049041 | 0.049041 | 0.049041 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03004 | | | 0.48 Nlocal: 1652 ave 1652 max 1652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7807 ave 7807 max 7807 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: 296614 ave 296614 max 296614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296614 Ave neighs/atom = 179.548 Neighbor list builds = 9 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.944 | 5.944 | 5.944 Mbytes Step Temp E_pair E_mol TotEng Press Volume 455 0 -6614.4493 0 -6614.4493 37258.396 18778.286 467 0 -6618.3499 0 -6618.3499 -233.06143 19077.517 Loop time of 0.0945349 on 1 procs for 12 steps with 1652 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6614.44927647 -6618.34884976 -6618.34987721 Force two-norm initial, final = 689.812 3.03051 Force max component initial, final = 509.547 0.954366 Final line search alpha, max atom move = 9.75358e-05 9.30849e-05 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091515 | 0.091515 | 0.091515 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002371 | | | 2.51 Nlocal: 1652 ave 1652 max 1652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 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: 297008 ave 297008 max 297008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297008 Ave neighs/atom = 179.787 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.699 | 5.699 | 5.699 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6618.3499 0 -6618.3499 -233.06143 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1652 atoms 251.7% 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: 1652 ave 1652 max 1652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7716 ave 7716 max 7716 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: 293566 ave 293566 max 293566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293566 Ave neighs/atom = 177.703 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) = 5.699 | 5.699 | 5.699 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 -6618.3499 -6618.3499 41.036852 66.666968 6.9732802 -233.06143 -233.06143 -14.626813 -603.55748 -80.999987 2.2914849 6077.507 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1652 atoms 93.2% 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: 1652 ave 1652 max 1652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7716 ave 7716 max 7716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146783 ave 146783 max 146783 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 293566 ave 293566 max 293566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293566 Ave neighs/atom = 177.703 Neighbor list builds = 0 Dangerous builds = 0 1652 -6618.34987720684 eV 2.2914848807295 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06