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 = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -43.9937 0) to (53.8766 43.9937 8.91773) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.16625 5.42344 5.94515 Created 1757 atoms create_atoms CPU = 0.00088191 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.16625 5.42344 5.94515 Created 1758 atoms create_atoms CPU = 0.000782013 secs 1758 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 41 atoms, new total = 3474 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 13.36 | 13.36 | 13.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11270.622 0 -11270.622 4273.23 47 0 -11338.567 0 -11338.567 -4972.0487 Loop time of 3.42208 on 1 procs for 47 steps with 3474 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 = -11270.6216137 -11338.5559149 -11338.5669625 Force two-norm initial, final = 61.3261 0.272409 Force max component initial, final = 12.0893 0.0104798 Final line search alpha, max atom move = 1 0.0104798 Iterations, force evaluations = 47 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3912 | 3.3912 | 3.3912 | 0.0 | 99.10 Neigh | 0.019647 | 0.019647 | 0.019647 | 0.0 | 0.57 Comm | 0.0064235 | 0.0064235 | 0.0064235 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004849 | | | 0.14 Nlocal: 3474 ave 3474 max 3474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14375 ave 14375 max 14375 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: 1.09884e+06 ave 1.09884e+06 max 1.09884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1098840 Ave neighs/atom = 316.304 Neighbor list builds = 1 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -11338.567 0 -11338.567 -4972.0487 42274.201 50 0 -11338.766 0 -11338.766 -541.3773 42146.056 Loop time of 0.250984 on 1 procs for 3 steps with 3474 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 = -11338.5669625 -11338.7657385 -11338.7664555 Force two-norm initial, final = 184.562 0.309153 Force max component initial, final = 135.875 0.0333112 Final line search alpha, max atom move = 0.000191849 6.39071e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24931 | 0.24931 | 0.24931 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001258 | | | 0.50 Nlocal: 3474 ave 3474 max 3474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14659 ave 14659 max 14659 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: 1.09966e+06 ave 1.09966e+06 max 1.09966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1099656 Ave neighs/atom = 316.539 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.88 | 12.88 | 12.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11338.766 0 -11338.766 -541.3773 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3474 atoms 314.6% 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: 3474 ave 3474 max 3474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14710 ave 14710 max 14710 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: 1.10006e+06 ave 1.10006e+06 max 1.10006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1100064 Ave neighs/atom = 316.656 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) = 12.88 | 12.88 | 12.88 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 -11338.766 -11338.766 53.781069 87.987468 8.9064923 -541.3773 -541.3773 -0.36227752 -1622.5049 -1.264724 2.2340147 1535.6129 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3474 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 3474 ave 3474 max 3474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550032 ave 550032 max 550032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.10006e+06 ave 1.10006e+06 max 1.10006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1100064 Ave neighs/atom = 316.656 Neighbor list builds = 0 Dangerous builds = 0 3474 -11338.7664554506 eV 2.2340147324603 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04