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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -55.1022 0) to (27.5493 55.1022 3.52733) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.96791 4.96791 3.52733 Created 490 atoms create_atoms CPU = 0.000312805 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.96791 4.96791 3.52733 Created 490 atoms create_atoms CPU = 0.000173807 secs 490 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 6 22 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 974 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 5.875 | 5.875 | 5.875 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3992.2087 0 -3992.2087 25023.195 108 0 -4071.9389 0 -4071.9389 9.2450179 Loop time of 1.62242 on 1 procs for 108 steps with 974 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3992.20866417 -4071.93481752 -4071.93888716 Force two-norm initial, final = 58.9053 0.291482 Force max component initial, final = 15.543 0.0340904 Final line search alpha, max atom move = 1 0.0340904 Iterations, force evaluations = 108 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5677 | 1.5677 | 1.5677 | 0.0 | 96.62 Neigh | 0.033466 | 0.033466 | 0.033466 | 0.0 | 2.06 Comm | 0.015403 | 0.015403 | 0.015403 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005901 | | | 0.36 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13012 ave 13012 max 13012 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: 371080 ave 371080 max 371080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371080 Ave neighs/atom = 380.986 Neighbor list builds = 4 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 : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.875 | 5.875 | 5.875 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108 0 -4071.9389 0 -4071.9389 9.2450179 10709.167 111 0 -4071.9805 0 -4071.9805 -2214.4575 10721.984 Loop time of 0.0362551 on 1 procs for 3 steps with 974 atoms 110.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4071.93888716 -4071.97797288 -4071.98046121 Force two-norm initial, final = 26.5017 4.60601 Force max component initial, final = 24.4427 4.39038 Final line search alpha, max atom move = 0.00014685 0.000644727 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035199 | 0.035199 | 0.035199 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007472 | | | 2.06 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13047 ave 13047 max 13047 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: 370956 ave 370956 max 370956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370956 Ave neighs/atom = 380.858 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 6.013 | 6.013 | 6.013 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4071.9805 0 -4071.9805 -2214.4575 Loop time of 1.90735e-06 on 1 procs for 0 steps with 974 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 | | 1.907e-06 | | |100.00 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13054 ave 13054 max 13054 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: 370816 ave 370816 max 370816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370816 Ave neighs/atom = 380.715 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) = 6.013 | 6.013 | 6.013 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 -4071.9805 -4071.9805 27.508962 110.20435 3.5367325 -2214.4575 -2214.4575 -655.0899 -5785.107 -203.1755 2.2321481 135.16668 Loop time of 2.14577e-06 on 1 procs for 0 steps with 974 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 | | 2.146e-06 | | |100.00 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13054 ave 13054 max 13054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185408 ave 185408 max 185408 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 370816 ave 370816 max 370816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370816 Ave neighs/atom = 380.715 Neighbor list builds = 0 Dangerous builds = 0 974 -4071.98046120853 eV 2.23214805119311 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01