LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -35.9276 0) to (31.1111 35.9276 6.1014) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58405 5.52678 6.1014 Created 630 atoms create_atoms CPU = 0.000292063 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58405 5.52678 6.1014 Created 630 atoms create_atoms CPU = 0.00018096 secs 630 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 13 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1228 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 13 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 7.516 | 7.516 | 7.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5084.2734 0 -5084.2734 7179.206 69 0 -5160.0093 0 -5160.0093 -18444.268 Loop time of 2.20932 on 1 procs for 69 steps with 1228 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 = -5084.27337967 -5160.00426545 -5160.00925743 Force two-norm initial, final = 58.7787 0.322301 Force max component initial, final = 11.2262 0.0873261 Final line search alpha, max atom move = 1 0.0873261 Iterations, force evaluations = 69 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1672 | 2.1672 | 2.1672 | 0.0 | 98.09 Neigh | 0.028209 | 0.028209 | 0.028209 | 0.0 | 1.28 Comm | 0.0095997 | 0.0095997 | 0.0095997 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004316 | | | 0.20 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12173 ave 12173 max 12173 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: 754968 ave 754968 max 754968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754968 Ave neighs/atom = 614.795 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.517 | 7.517 | 7.517 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -5160.0093 0 -5160.0093 -18444.268 13639.639 73 0 -5160.1992 0 -5160.1992 -10485.497 13578.958 Loop time of 0.130017 on 1 procs for 4 steps with 1228 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 = -5160.00925743 -5160.1990216 -5160.19923681 Force two-norm initial, final = 118.559 0.390461 Force max component initial, final = 91.1103 0.0784076 Final line search alpha, max atom move = 0.000367379 2.88053e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12824 | 0.12824 | 0.12824 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001321 | | | 1.02 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12181 ave 12181 max 12181 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: 755020 ave 755020 max 755020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755020 Ave neighs/atom = 614.837 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 13 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 7.655 | 7.655 | 7.655 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5160.1992 0 -5160.1992 -10485.497 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1228 atoms 0.0% 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12181 ave 12181 max 12181 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: 757060 ave 757060 max 757060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757060 Ave neighs/atom = 616.498 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) = 7.655 | 7.655 | 7.655 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 -5160.1992 -5160.1992 31.028217 71.855137 6.090484 -10485.497 -10485.497 -0.70262996 -31448.968 -6.8210673 2.2331171 920.58244 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1228 atoms 0.0% 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12181 ave 12181 max 12181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 378530 ave 378530 max 378530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757060 ave 757060 max 757060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757060 Ave neighs/atom = 616.498 Neighbor list builds = 0 Dangerous builds = 0 1228 -5160.19923681318 eV 2.23311710344254 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02