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 -40.8866 0) to (17.7029 40.8866 6.25891) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90095 5.11037 6.25891 Created 396 atoms create_atoms CPU = 0.000485182 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90095 5.11037 6.25891 Created 396 atoms create_atoms CPU = 0.000353098 secs 396 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 = 5 22 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 28 atoms, new total = 764 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 = 5 22 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) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2605.1463 0 -2605.1463 41600.928 104 0 -2695.1267 0 -2695.1267 -2620.0562 Loop time of 0.469909 on 1 procs for 104 steps with 764 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 = -2605.14626706 -2695.1243302 -2695.12674902 Force two-norm initial, final = 96.6827 0.149945 Force max component initial, final = 17.0517 0.03283 Final line search alpha, max atom move = 1 0.03283 Iterations, force evaluations = 104 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44965 | 0.44965 | 0.44965 | 0.0 | 95.69 Neigh | 0.010313 | 0.010313 | 0.010313 | 0.0 | 2.19 Comm | 0.0058181 | 0.0058181 | 0.0058181 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004128 | | | 0.88 Nlocal: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4797 ave 4797 max 4797 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: 107830 ave 107830 max 107830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107830 Ave neighs/atom = 141.139 Neighbor list builds = 3 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 : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -2695.1267 0 -2695.1267 -2620.0562 9060.5144 108 0 -2695.1923 0 -2695.1923 -1661.0274 9053.9777 Loop time of 0.015749 on 1 procs for 4 steps with 764 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 = -2695.12674902 -2695.19207545 -2695.19227239 Force two-norm initial, final = 32.8685 0.190667 Force max component initial, final = 27.6066 0.0737589 Final line search alpha, max atom move = 0.00078534 5.79259e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015037 | 0.015037 | 0.015037 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005529 | | | 3.51 Nlocal: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 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: 108454 ave 108454 max 108454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108454 Ave neighs/atom = 141.955 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 = 5 22 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) = 5.118 | 5.118 | 5.118 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2695.1923 0 -2695.1923 -1661.0274 Loop time of 1.90735e-06 on 1 procs for 0 steps with 764 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: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4778 ave 4778 max 4778 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: 108480 ave 108480 max 108480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108480 Ave neighs/atom = 141.99 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) = 5.118 | 5.118 | 5.118 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 -2695.1923 -2695.1923 17.646991 81.773222 6.2741897 -1661.0274 -1661.0274 -9.6087804 -4960.3893 -13.084132 2.4246194 438.65969 Loop time of 1.19209e-06 on 1 procs for 0 steps with 764 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: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4778 ave 4778 max 4778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54240 ave 54240 max 54240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108480 ave 108480 max 108480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108480 Ave neighs/atom = 141.99 Neighbor list builds = 0 Dangerous builds = 0 764 -2695.1960923899 eV 2.42461944865963 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00