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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -46.7988 0) to (28.6562 46.7988 8.64016) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21021 5.31765 5.7601 Created 1079 atoms create_atoms CPU = 0.000368834 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.21021 5.31765 5.7601 Created 1079 atoms create_atoms CPU = 0.000291109 secs 1079 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 6 19 2 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2112 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 8.122 | 8.122 | 8.122 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8733.0926 0 -8733.0926 15171.144 38 0 -8836.3835 0 -8836.3835 2746.7766 Loop time of 1.03117 on 1 procs for 38 steps with 2112 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8733.09255023 -8836.37618198 -8836.38349575 Force two-norm initial, final = 97.3058 0.364891 Force max component initial, final = 11.0824 0.0185249 Final line search alpha, max atom move = 1 0.0185249 Iterations, force evaluations = 38 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0213 | 1.0213 | 1.0213 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064878 | 0.0064878 | 0.0064878 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003388 | | | 0.33 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12841 ave 12841 max 12841 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: 806436 ave 806436 max 806436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806436 Ave neighs/atom = 381.835 Neighbor list builds = 0 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.122 | 8.122 | 8.122 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -8836.3835 0 -8836.3835 2746.7766 23174.198 40 0 -8836.4399 0 -8836.4399 3749.2272 23161.603 Loop time of 0.056407 on 1 procs for 2 steps with 2112 atoms 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8836.38349575 -8836.43254667 -8836.43990349 Force two-norm initial, final = 65.6442 0.757415 Force max component initial, final = 58.9627 0.505399 Final line search alpha, max atom move = 5.82239e-05 2.94263e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055268 | 0.055268 | 0.055268 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008502 | | | 1.51 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 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: 804144 ave 804144 max 804144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804144 Ave neighs/atom = 380.75 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 8.26 | 8.26 | 8.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8836.4399 0 -8836.4399 3749.2272 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 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: 804326 ave 804326 max 804326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804326 Ave neighs/atom = 380.836 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) = 8.26 | 8.26 | 8.26 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 -8836.4399 -8836.4399 28.614344 93.59768 8.6480806 3749.2272 3749.2272 -28.932067 11311.606 -34.992457 2.3782213 425.97571 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 402163 ave 402163 max 402163 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804326 ave 804326 max 804326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804326 Ave neighs/atom = 380.836 Neighbor list builds = 0 Dangerous builds = 0 2112 -8836.43990349 eV 2.37822128660084 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01