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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -73.1679 0) to (36.5819 73.1679 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46121 4.46121 4.0398 Created 658 atoms create_atoms CPU = 0.000213146 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46121 4.46121 4.0398 Created 658 atoms create_atoms CPU = 0.000106812 secs 658 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 25 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1300 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3715.412 0 -3715.412 133.89612 731 0 -3738.5888 0 -3738.5888 -4876.1092 Loop time of 14.761 on 1 procs for 731 steps with 1300 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 = -3715.41204811 -3738.58875827 -3738.58875827 Force two-norm initial, final = 18.9661 9.63707e-06 Force max component initial, final = 4.35933 6.15414e-07 Final line search alpha, max atom move = 1 6.15414e-07 Iterations, force evaluations = 731 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.609 | 14.609 | 14.609 | 0.0 | 98.97 Neigh | 0.0084028 | 0.0084028 | 0.0084028 | 0.0 | 0.06 Comm | 0.10694 | 0.10694 | 0.10694 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.037 | | | 0.25 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16035 ave 16035 max 16035 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: 519876 ave 519876 max 519876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519876 Ave neighs/atom = 399.905 Neighbor list builds = 1 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 : 731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 731 0 -3738.5888 0 -3738.5888 -4876.1092 21626.036 1731 0 -3738.7203 0 -3738.7203 -1192.2814 21519.421 Loop time of 20.8506 on 1 procs for 1000 steps with 1300 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3738.58875827 -3738.72025335 -3738.7202535 Force two-norm initial, final = 75.2639 0.0100848 Force max component initial, final = 53.4722 0.00651972 Final line search alpha, max atom move = 0.0162434 0.000105903 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.308 | 20.308 | 20.308 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14504 | 0.14504 | 0.14504 | 0.0 | 0.70 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3975 | | | 1.91 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16025 ave 16025 max 16025 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: 507584 ave 507584 max 507584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507584 Ave neighs/atom = 390.449 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 10.15 | 10.15 | 10.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3738.7203 0 -3738.7203 -1192.2814 Loop time of 0 on 1 procs for 0 steps with 1300 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 | | 0 | | | 0.00 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16031 ave 16031 max 16031 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: 524384 ave 524384 max 524384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524384 Ave neighs/atom = 403.372 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.15 | 10.15 | 10.15 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 -3738.7203 -3738.7203 36.496368 146.3358 4.0293069 -1192.2814 -1192.2814 0.48427498 -3576.9541 -0.37427026 2.5139365 219.25391 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16031 ave 16031 max 16031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262192 ave 262192 max 262192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524384 ave 524384 max 524384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524384 Ave neighs/atom = 403.372 Neighbor list builds = 0 Dangerous builds = 0 1300 -3738.7202534996 eV 2.51393652035826 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35