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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -40.9068 0) to (28.9235 40.9068 4.05009) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.53701 3.60917 4.05009 Created 410 atoms create_atoms CPU = 0.000320911 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.53701 3.60917 4.05009 Created 410 atoms create_atoms CPU = 0.00018096 secs 410 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 14 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 820 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.622 | 6.622 | 6.622 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3199.6873 0 -3199.6873 64152.686 52 0 -3403.9615 0 -3403.9615 15595.166 Loop time of 1.11655 on 1 procs for 52 steps with 820 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3199.68732805 -3403.95898167 -3403.9615354 Force two-norm initial, final = 166.236 0.248344 Force max component initial, final = 26.9721 0.0505563 Final line search alpha, max atom move = 1 0.0505563 Iterations, force evaluations = 52 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 98.13 Neigh | 0.011633 | 0.011633 | 0.011633 | 0.0 | 1.04 Comm | 0.0069427 | 0.0069427 | 0.0069427 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002347 | | | 0.21 Nlocal: 820 ave 820 max 820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12732 ave 12732 max 12732 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: 499264 ave 499264 max 499264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499264 Ave neighs/atom = 608.859 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -3403.9615 0 -3403.9615 15595.166 9583.8652 63 0 -3405.059 0 -3405.059 -6596.1673 9707.3252 Loop time of 0.184392 on 1 procs for 11 steps with 820 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3403.9615354 -3405.05896369 -3405.05900469 Force two-norm initial, final = 216.134 0.558708 Force max component initial, final = 201.731 0.231146 Final line search alpha, max atom move = 0.000963438 0.000222695 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18044 | 0.18044 | 0.18044 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002927 | | | 1.59 Nlocal: 820 ave 820 max 820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12717 ave 12717 max 12717 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: 500008 ave 500008 max 500008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500008 Ave neighs/atom = 609.766 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.758 | 6.758 | 6.758 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3405.059 0 -3405.059 -6596.1673 Loop time of 9.53674e-07 on 1 procs for 0 steps with 820 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: 820 ave 820 max 820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12586 ave 12586 max 12586 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: 495780 ave 495780 max 495780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495780 Ave neighs/atom = 604.61 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) = 6.758 | 6.758 | 6.758 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 -3405.059 -3405.059 29.01119 81.813604 4.0898606 -6596.1673 -6596.1673 38.265995 -19816.807 -9.9603947 2.284241 610.0725 Loop time of 1.90735e-06 on 1 procs for 0 steps with 820 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: 820 ave 820 max 820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12586 ave 12586 max 12586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247890 ave 247890 max 247890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 495780 ave 495780 max 495780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495780 Ave neighs/atom = 604.61 Neighbor list builds = 0 Dangerous builds = 0 820 -3405.0590046948 eV 2.28424102095825 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01