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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -58.6762 0) to (20.7439 58.6762 5.1068) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65743 6.22285 5.1068 Created 530 atoms create_atoms CPU = 0.000536919 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65743 6.22285 5.1068 Created 530 atoms create_atoms CPU = 0.000429153 secs 530 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 23 1 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1052 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.317 | 6.317 | 6.317 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4315.4275 0 -4315.4275 11237.553 56 0 -4361.1986 0 -4361.1986 -2936.3977 Loop time of 0.905779 on 1 procs for 56 steps with 1052 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4315.42754093 -4361.19434412 -4361.19859317 Force two-norm initial, final = 57.6688 0.289597 Force max component initial, final = 17.0791 0.0443225 Final line search alpha, max atom move = 1 0.0443225 Iterations, force evaluations = 56 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88031 | 0.88031 | 0.88031 | 0.0 | 97.19 Neigh | 0.015106 | 0.015106 | 0.015106 | 0.0 | 1.67 Comm | 0.0072491 | 0.0072491 | 0.0072491 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00311 | | | 0.34 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11248 ave 11248 max 11248 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: 399224 ave 399224 max 399224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399224 Ave neighs/atom = 379.49 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.317 | 6.317 | 6.317 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -4361.1986 0 -4361.1986 -2936.3977 12431.728 61 0 -4361.3764 0 -4361.3764 3375.1178 12385.874 Loop time of 0.0832779 on 1 procs for 5 steps with 1052 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4361.19859317 -4361.37619421 -4361.37644559 Force two-norm initial, final = 96.0636 0.325134 Force max component initial, final = 91.5522 0.0428808 Final line search alpha, max atom move = 0.000256498 1.09988e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081161 | 0.081161 | 0.081161 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001592 | | | 1.91 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11218 ave 11218 max 11218 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: 399060 ave 399060 max 399060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399060 Ave neighs/atom = 379.335 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.455 | 6.455 | 6.455 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4361.3764 0 -4361.3764 3375.1178 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11258 ave 11258 max 11258 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: 399448 ave 399448 max 399448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399448 Ave neighs/atom = 379.703 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) = 6.455 | 6.455 | 6.455 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 -4361.3764 -4361.3764 20.661939 117.35249 5.1081458 3375.1178 3375.1178 -3.1982533 10132.726 -4.1748116 2.3445979 506.48345 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11258 ave 11258 max 11258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199724 ave 199724 max 199724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 399448 ave 399448 max 399448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399448 Ave neighs/atom = 379.703 Neighbor list builds = 0 Dangerous builds = 0 1052 -4361.37644558685 eV 2.34459793819329 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01