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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -47.3621 0) to (33.4875 47.3621 5.1068) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23023 6.05748 5.1068 Created 692 atoms create_atoms CPU = 0.000543833 secs 692 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23023 6.05748 5.1068 Created 692 atoms create_atoms CPU = 0.000428915 secs 692 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 19 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1360 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.745 | 6.745 | 6.745 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5585.8588 0 -5585.8588 -1130.0874 174 0 -5628.3092 0 -5628.3092 -14940.324 Loop time of 3.67062 on 1 procs for 174 steps with 1360 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5585.85881703 -5628.3039185 -5628.30919608 Force two-norm initial, final = 23.1392 0.319691 Force max component initial, final = 4.8994 0.0312231 Final line search alpha, max atom move = 1 0.0312231 Iterations, force evaluations = 174 323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5922 | 3.5922 | 3.5922 | 0.0 | 97.86 Neigh | 0.039208 | 0.039208 | 0.039208 | 0.0 | 1.07 Comm | 0.027637 | 0.027637 | 0.027637 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01157 | | | 0.32 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12487 ave 12487 max 12487 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: 516166 ave 516166 max 516166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516166 Ave neighs/atom = 379.534 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.745 | 6.745 | 6.745 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174 0 -5628.3092 0 -5628.3092 -14940.324 16199.156 179 0 -5628.6968 0 -5628.6968 -13001.116 16179.584 Loop time of 0.0904779 on 1 procs for 5 steps with 1360 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5628.30919608 -5628.69422096 -5628.69681077 Force two-norm initial, final = 144.753 0.516545 Force max component initial, final = 120.992 0.156997 Final line search alpha, max atom move = 0.000114919 1.80419e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08843 | 0.08843 | 0.08843 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001551 | | | 1.71 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12083 ave 12083 max 12083 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: 515678 ave 515678 max 515678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515678 Ave neighs/atom = 379.175 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.878 | 6.878 | 6.878 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5628.6968 0 -5628.6968 -13001.116 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12061 ave 12061 max 12061 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: 516430 ave 516430 max 516430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516430 Ave neighs/atom = 379.728 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) = 6.878 | 6.878 | 6.878 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 -5628.6968 -5628.6968 33.592039 94.724199 5.0847551 -13001.116 -13001.116 -15.155179 -38972.713 -15.47947 2.4394923 1269.734 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12061 ave 12061 max 12061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258215 ave 258215 max 258215 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516430 ave 516430 max 516430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516430 Ave neighs/atom = 379.728 Neighbor list builds = 0 Dangerous builds = 0 1360 -5628.69681077384 eV 2.43949229802596 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03