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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -33.1543 0) to (23.4416 33.1543 4.05009) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54837 4.94798 4.05009 Created 270 atoms create_atoms CPU = 0.000307083 secs 270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54837 4.94798 4.05009 Created 270 atoms create_atoms CPU = 0.000180006 secs 270 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 12 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 532 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.751 | 5.751 | 5.751 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2126.6895 0 -2126.6895 32121.971 614 0 -2223.0837 0 -2223.0837 -10334.521 Loop time of 9.31182 on 1 procs for 614 steps with 532 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 = -2126.68948223 -2223.08219415 -2223.08368285 Force two-norm initial, final = 100.595 0.170395 Force max component initial, final = 25.2098 0.0136461 Final line search alpha, max atom move = 1 0.0136461 Iterations, force evaluations = 614 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1127 | 9.1127 | 9.1127 | 0.0 | 97.86 Neigh | 0.1061 | 0.1061 | 0.1061 | 0.0 | 1.14 Comm | 0.071054 | 0.071054 | 0.071054 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02201 | | | 0.24 Nlocal: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9730 ave 9730 max 9730 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: 315724 ave 315724 max 315724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315724 Ave neighs/atom = 593.466 Neighbor list builds = 16 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 : 614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.752 | 5.752 | 5.752 Mbytes Step Temp E_pair E_mol TotEng Press Volume 614 0 -2223.0837 0 -2223.0837 -10334.521 6295.387 629 0 -2224.4159 0 -2224.4159 -23002.816 6341.0242 Loop time of 0.156831 on 1 procs for 15 steps with 532 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.08368285 -2224.41580605 -2224.41590057 Force two-norm initial, final = 177.194 1.63725 Force max component initial, final = 170.598 1.21915 Final line search alpha, max atom move = 0.00515254 0.00628175 Iterations, force evaluations = 15 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15298 | 0.15298 | 0.15298 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002862 | | | 1.82 Nlocal: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9716 ave 9716 max 9716 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: 316284 ave 316284 max 316284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316284 Ave neighs/atom = 594.519 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.89 | 5.89 | 5.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2224.4159 0 -2224.4159 -23002.816 Loop time of 9.53674e-07 on 1 procs for 0 steps with 532 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: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9758 ave 9758 max 9758 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: 316624 ave 316624 max 316624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316624 Ave neighs/atom = 595.158 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) = 5.89 | 5.89 | 5.89 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 -2224.4159 -2224.4159 23.289902 66.308614 4.106027 -23002.816 -23002.816 306.04815 -69547.166 232.66981 2.4371692 1907.965 Loop time of 9.53674e-07 on 1 procs for 0 steps with 532 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: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9758 ave 9758 max 9758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158312 ave 158312 max 158312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316624 ave 316624 max 316624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316624 Ave neighs/atom = 595.158 Neighbor list builds = 0 Dangerous builds = 0 532 -2224.41590057318 eV 2.43716919836789 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09