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 = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -42.1105 0) to (36.4652 42.1105 7.15142) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.54504 6.47791 7.15142 Created 627 atoms create_atoms CPU = 0.000309944 secs 627 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.54504 6.47791 7.15142 Created 627 atoms create_atoms CPU = 0.000211 secs 627 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 8 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1230 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 8 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 5.462 | 5.462 | 5.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4529.1082 0 -4529.1082 -7391.7718 66 0 -4552.1315 0 -4552.1315 -11123.675 Loop time of 0.799707 on 1 procs for 66 steps with 1230 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 = -4529.10818404 -4552.12717154 -4552.13148882 Force two-norm initial, final = 23.4966 0.16521 Force max component initial, final = 4.76238 0.0568799 Final line search alpha, max atom move = 1 0.0568799 Iterations, force evaluations = 66 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77791 | 0.77791 | 0.77791 | 0.0 | 97.27 Neigh | 0.013668 | 0.013668 | 0.013668 | 0.0 | 1.71 Comm | 0.0047557 | 0.0047557 | 0.0047557 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003375 | | | 0.42 Nlocal: 1230 ave 1230 max 1230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 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: 217918 ave 217918 max 217918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217918 Ave neighs/atom = 177.169 Neighbor list builds = 3 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.462 | 5.462 | 5.462 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -4552.1315 0 -4552.1315 -11123.675 21962.98 72 0 -4552.8385 0 -4552.8385 -1291.7671 21749.479 Loop time of 0.069586 on 1 procs for 6 steps with 1230 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4552.13148882 -4552.83477632 -4552.8385246 Force two-norm initial, final = 204.386 5.62255 Force max component initial, final = 152.636 5.458 Final line search alpha, max atom move = 7.58504e-05 0.000413991 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068218 | 0.068218 | 0.068218 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001078 | | | 1.55 Nlocal: 1230 ave 1230 max 1230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 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: 217852 ave 217852 max 217852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217852 Ave neighs/atom = 177.115 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 8 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 5.6 | 5.6 | 5.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4552.8385 0 -4552.8385 -1291.7671 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1230 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: 1230 ave 1230 max 1230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6278 ave 6278 max 6278 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: 224958 ave 224958 max 224958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224958 Ave neighs/atom = 182.893 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) = 5.6 | 5.6 | 5.6 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 -4552.8385 -4552.8385 36.311762 84.221042 7.1118229 -1291.7671 -1291.7671 400.37178 -4178.603 -97.069988 2.5859081 1208.4328 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1230 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: 1230 ave 1230 max 1230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6278 ave 6278 max 6278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112479 ave 112479 max 112479 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224958 ave 224958 max 224958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224958 Ave neighs/atom = 182.893 Neighbor list builds = 0 Dangerous builds = 0 1230 -4552.83852459879 eV 2.58590814452585 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01