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 -47.1158 0) to (16.6565 47.1158 5.71314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.85857 6.9282 5.71314 Created 274 atoms create_atoms CPU = 0.000291109 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.85857 6.9282 5.71314 Created 274 atoms create_atoms CPU = 0.000139952 secs 274 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 = 3 16 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 6 atoms, new total = 542 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 = 3 16 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) = 5.385 | 5.385 | 5.385 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1537.8404 0 -1537.8404 6756.6228 219 0 -1559.36 0 -1559.36 -1205.5078 Loop time of 2.14719 on 1 procs for 219 steps with 542 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1537.84040946 -1559.35865333 -1559.36004196 Force two-norm initial, final = 28.1035 0.115993 Force max component initial, final = 8.344 0.011818 Final line search alpha, max atom move = 1 0.011818 Iterations, force evaluations = 219 425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1051 | 2.1051 | 2.1051 | 0.0 | 98.04 Neigh | 0.015505 | 0.015505 | 0.015505 | 0.0 | 0.72 Comm | 0.019115 | 0.019115 | 0.019115 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007433 | | | 0.35 Nlocal: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651 ave 7651 max 7651 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: 218416 ave 218416 max 218416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218416 Ave neighs/atom = 402.982 Neighbor list builds = 3 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 : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219 0 -1559.36 0 -1559.36 -1205.5078 8967.1667 224 0 -1559.4161 0 -1559.4161 -3355.0282 8992.7713 Loop time of 0.0475578 on 1 procs for 5 steps with 542 atoms 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1559.36004196 -1559.41607054 -1559.41611052 Force two-norm initial, final = 30.8668 0.129511 Force max component initial, final = 30.8169 0.016864 Final line search alpha, max atom move = 0.00124163 2.09387e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046184 | 0.046184 | 0.046184 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001014 | | | 2.13 Nlocal: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7786 ave 7786 max 7786 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: 218236 ave 218236 max 218236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218236 Ave neighs/atom = 402.649 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 3 16 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) = 5.524 | 5.524 | 5.524 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1559.4161 0 -1559.4161 -3355.0282 Loop time of 2.14577e-06 on 1 procs for 0 steps with 542 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: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7821 ave 7821 max 7821 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: 215356 ave 215356 max 215356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215356 Ave neighs/atom = 397.336 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) = 5.524 | 5.524 | 5.524 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 -1559.4161 -1559.4161 16.718057 94.231561 5.70836 -3355.0282 -3355.0282 3.015628 -10070.042 1.9416799 2.7025179 574.14251 Loop time of 1.90735e-06 on 1 procs for 0 steps with 542 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: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7821 ave 7821 max 7821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107678 ave 107678 max 107678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215356 ave 215356 max 215356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215356 Ave neighs/atom = 397.336 Neighbor list builds = 0 Dangerous builds = 0 542 -1559.41611052494 eV 2.7025179198229 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02