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 -59.6036 0) to (42.1435 59.6036 5.14865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29008 5.78208 5.14865 Created 1079 atoms create_atoms CPU = 0.00149393 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29008 5.78208 5.14865 Created 1079 atoms create_atoms CPU = 0.00135398 secs 1079 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 = 9 25 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 22 atoms, new total = 2136 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 = 9 25 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) = 11.15 | 11.15 | 11.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6925.7044 0 -6925.7044 13378.305 45 0 -6980.2186 0 -6980.2186 -1214.9301 Loop time of 3.16238 on 1 procs for 45 steps with 2136 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 = -6925.70442041 -6980.21211254 -6980.21857646 Force two-norm initial, final = 88.8406 0.206304 Force max component initial, final = 11.9947 0.0108434 Final line search alpha, max atom move = 1 0.0108434 Iterations, force evaluations = 45 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1362 | 3.1362 | 3.1362 | 0.0 | 99.17 Neigh | 0.016144 | 0.016144 | 0.016144 | 0.0 | 0.51 Comm | 0.0064609 | 0.0064609 | 0.0064609 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003599 | | | 0.11 Nlocal: 2136 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 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: 677430 ave 677430 max 677430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677430 Ave neighs/atom = 317.149 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.15 | 11.15 | 11.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -6980.2186 0 -6980.2186 -1214.9301 25865.845 48 0 -6980.3251 0 -6980.3251 -288.4124 25849.369 Loop time of 0.21921 on 1 procs for 3 steps with 2136 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 = -6980.21857646 -6980.32219051 -6980.32505461 Force two-norm initial, final = 75.2456 1.91323 Force max component initial, final = 66.3299 1.46411 Final line search alpha, max atom move = 0.000104326 0.000152745 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21768 | 0.21768 | 0.21768 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001123 | | | 0.51 Nlocal: 2136 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 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: 676720 ave 676720 max 676720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676720 Ave neighs/atom = 316.816 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 = 9 25 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) = 10.66 | 10.66 | 10.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6980.3251 0 -6980.3251 -288.4124 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2136 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: 2136 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14127 ave 14127 max 14127 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: 676832 ave 676832 max 676832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676832 Ave neighs/atom = 316.869 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) = 10.66 | 10.66 | 10.66 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 -6980.3251 -6980.3251 42.213458 119.20717 5.1368471 -288.4124 -288.4124 -75.062156 -699.63553 -90.539515 2.3307103 1189.1766 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2136 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: 2136 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14127 ave 14127 max 14127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338416 ave 338416 max 338416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 676832 ave 676832 max 676832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676832 Ave neighs/atom = 316.869 Neighbor list builds = 0 Dangerous builds = 0 2136 -6980.32505460668 eV 2.33071027925991 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03