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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -47.4306 0) to (33.5363 47.4306 4.44199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.29521 5.4084 4.44199 Created 458 atoms create_atoms CPU = 0.000316143 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.29521 5.4084 4.44199 Created 458 atoms create_atoms CPU = 0.00022006 secs 458 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 17 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 915 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.831 | 5.831 | 5.831 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5627.1453 0 -5627.1453 129608.83 209 0 -6188.0301 0 -6188.0301 19381.799 Loop time of 3.63156 on 1 procs for 209 steps with 915 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5627.14525514 -6188.02466293 -6188.03013604 Force two-norm initial, final = 542.02 0.456322 Force max component initial, final = 108.866 0.114673 Final line search alpha, max atom move = 1 0.114673 Iterations, force evaluations = 209 373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5156 | 3.5156 | 3.5156 | 0.0 | 96.81 Neigh | 0.081782 | 0.081782 | 0.081782 | 0.0 | 2.25 Comm | 0.024698 | 0.024698 | 0.024698 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009485 | | | 0.26 Nlocal: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10587 ave 10587 max 10587 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: 374870 ave 374870 max 374870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374870 Ave neighs/atom = 409.694 Neighbor list builds = 10 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 : 209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.832 | 5.832 | 5.832 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209 0 -6188.0301 0 -6188.0301 19381.799 14131.296 234 0 -6203.1216 0 -6203.1216 -7850.8822 14243.468 Loop time of 0.207224 on 1 procs for 25 steps with 915 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6188.03013604 -6203.12094462 -6203.12163658 Force two-norm initial, final = 1125.49 7.01186 Force max component initial, final = 1069.54 4.69012 Final line search alpha, max atom move = 0.000300293 0.00140841 Iterations, force evaluations = 25 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20216 | 0.20216 | 0.20216 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00373 | | | 1.80 Nlocal: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 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: 375302 ave 375302 max 375302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375302 Ave neighs/atom = 410.166 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.97 | 5.97 | 5.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6203.1216 0 -6203.1216 -7850.8822 Loop time of 1.19209e-06 on 1 procs for 0 steps with 915 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: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 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: 376496 ave 376496 max 376496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376496 Ave neighs/atom = 411.471 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) = 5.97 | 5.97 | 5.97 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 -6203.1216 -6203.1216 33.037739 94.861279 4.5448174 -7850.8822 -7850.8822 340.18631 -24432.613 539.78043 2.5046505 7333.3343 Loop time of 2.14577e-06 on 1 procs for 0 steps with 915 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: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188248 ave 188248 max 188248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376496 ave 376496 max 376496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376496 Ave neighs/atom = 411.471 Neighbor list builds = 0 Dangerous builds = 0 915 -6203.12163658218 eV 2.50465052323025 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03