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 = 3.61358 3.61358 3.61358 Created orthogonal box = (0 -54.5675 0) to (38.5825 54.5675 5.11037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09197 6.2222 5.11037 Created 915 atoms create_atoms CPU = 0.000934839 secs 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09197 6.2222 5.11037 Created 915 atoms create_atoms CPU = 0.000841856 secs 915 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 11 30 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1824 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 5.584 | 5.584 | 5.584 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6354.0752 0 -6354.0752 21198.201 52 0 -6444.6363 0 -6444.6363 3194.6191 Loop time of 0.330781 on 1 procs for 52 steps with 1824 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 = -6354.07522889 -6444.62991009 -6444.63627844 Force two-norm initial, final = 99.9997 0.254212 Force max component initial, final = 20.8564 0.0584361 Final line search alpha, max atom move = 1 0.0584361 Iterations, force evaluations = 52 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31208 | 0.31208 | 0.31208 | 0.0 | 94.35 Neigh | 0.011515 | 0.011515 | 0.011515 | 0.0 | 3.48 Comm | 0.0040879 | 0.0040879 | 0.0040879 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003099 | | | 0.94 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9664 ave 9664 max 9664 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: 256484 ave 256484 max 256484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256484 Ave neighs/atom = 140.616 Neighbor list builds = 2 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.584 | 5.584 | 5.584 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -6444.6363 0 -6444.6363 3194.6191 21518.245 54 0 -6444.6537 0 -6444.6537 1491.7621 21544.574 Loop time of 0.020545 on 1 procs for 2 steps with 1824 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 = -6444.63627844 -6444.65321341 -6444.65371334 Force two-norm initial, final = 38.2233 0.258739 Force max component initial, final = 30.909 0.0581256 Final line search alpha, max atom move = 0.000323127 1.87819e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019659 | 0.019659 | 0.019659 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00067 | | | 3.26 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9664 ave 9664 max 9664 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: 256304 ave 256304 max 256304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256304 Ave neighs/atom = 140.518 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 5.722 | 5.722 | 5.722 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6444.6537 0 -6444.6537 1491.7621 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1824 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: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9664 ave 9664 max 9664 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: 256232 ave 256232 max 256232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256232 Ave neighs/atom = 140.478 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) = 5.722 | 5.722 | 5.722 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 -6444.6537 -6444.6537 38.59572 109.13497 5.1148728 1491.7621 1491.7621 -0.081322035 4478.0268 -2.6590152 2.3777672 660.95006 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1824 atoms 167.8% 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: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9664 ave 9664 max 9664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128116 ave 128116 max 128116 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 256232 ave 256232 max 256232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256232 Ave neighs/atom = 140.478 Neighbor list builds = 0 Dangerous builds = 0 1824 -6444.66283334073 eV 2.37776717139609 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00