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 = 2.86 2.86 2.86 Created orthogonal box = (0 -52.7387 0) to (26.3679 52.7387 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03274 4.03274 2.86 Created 341 atoms create_atoms CPU = 0.000197887 secs 341 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03274 4.03274 2.86 Created 341 atoms create_atoms CPU = 7.51019e-05 secs 341 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 10 39 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 678 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 10 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.511 | 4.511 | 4.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -980.65438 0 -980.65438 22390.391 53 0 -1035.2642 0 -1035.2642 -1453.3909 Loop time of 0.036891 on 1 procs for 53 steps with 678 atoms 108.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -980.654381399 -1035.26324405 -1035.26420956 Force two-norm initial, final = 129.239 0.13741 Force max component initial, final = 47.4831 0.0425182 Final line search alpha, max atom move = 1 0.0425182 Iterations, force evaluations = 53 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033659 | 0.033659 | 0.033659 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020955 | 0.0020955 | 0.0020955 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001137 | | | 3.08 Nlocal: 678 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4617 ave 4617 max 4617 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: 39194 ave 39194 max 39194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39194 Ave neighs/atom = 57.8083 Neighbor list builds = 0 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -1035.2642 0 -1035.2642 -1453.3909 7954.2729 57 0 -1035.3058 0 -1035.3058 449.47777 7942.7177 Loop time of 0.00250697 on 1 procs for 4 steps with 678 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1035.26420956 -1035.30560096 -1035.30578065 Force two-norm initial, final = 23.2243 0.498331 Force max component initial, final = 22.402 0.422157 Final line search alpha, max atom move = 0.000744303 0.000314213 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020339 | 0.0020339 | 0.0020339 | 0.0 | 81.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 5.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003457 | | | 13.79 Nlocal: 678 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4565 ave 4565 max 4565 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: 39312 ave 39312 max 39312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39312 Ave neighs/atom = 57.9823 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 10 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.648 | 4.648 | 4.648 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1035.3058 0 -1035.3058 449.47777 Loop time of 9.53674e-07 on 1 procs for 0 steps with 678 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: 678 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4562 ave 4562 max 4562 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: 39314 ave 39314 max 39314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39314 Ave neighs/atom = 57.9853 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) = 4.648 | 4.648 | 4.648 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 -1035.3058 -1035.3058 26.414434 105.4773 2.8508135 449.47777 449.47777 85.306337 1218.7766 44.350412 2.2937534 127.3067 Loop time of 1.19209e-06 on 1 procs for 0 steps with 678 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 | | 1.192e-06 | | |100.00 Nlocal: 678 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4562 ave 4562 max 4562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19657 ave 19657 max 19657 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39314 ave 39314 max 39314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39314 Ave neighs/atom = 57.9853 Neighbor list builds = 0 Dangerous builds = 0 678 -1035.30578064583 eV 2.29375340075261 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00