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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -41.0842 0) to (14.5242 41.0842 4.98177) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98056 6.04128 4.98177 Created 274 atoms create_atoms CPU = 0.000329971 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98056 6.04128 4.98177 Created 274 atoms create_atoms CPU = 0.0002141 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 3 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 3 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 5.81 | 5.81 | 5.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2244.4476 0 -2244.4476 12430.607 187 0 -2279.5052 0 -2279.5052 -8216.9818 Loop time of 2.92949 on 1 procs for 187 steps with 540 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2244.44760019 -2279.50297514 -2279.50524889 Force two-norm initial, final = 49.1688 0.221458 Force max component initial, final = 11.5724 0.0345348 Final line search alpha, max atom move = 1 0.0345348 Iterations, force evaluations = 187 355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8811 | 2.8811 | 2.8811 | 0.0 | 98.35 Neigh | 0.017852 | 0.017852 | 0.017852 | 0.0 | 0.61 Comm | 0.023199 | 0.023199 | 0.023199 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00731 | | | 0.25 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9921 ave 9921 max 9921 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: 334564 ave 334564 max 334564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334564 Ave neighs/atom = 619.563 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 : 187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.81 | 5.81 | 5.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187 0 -2279.5052 0 -2279.5052 -8216.9818 5945.4106 190 0 -2279.5394 0 -2279.5394 -11006.002 5954.4719 Loop time of 0.0461428 on 1 procs for 3 steps with 540 atoms 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2279.50524889 -2279.53822526 -2279.53944291 Force two-norm initial, final = 29.9711 0.868545 Force max component initial, final = 29.9669 0.738624 Final line search alpha, max atom move = 0.000225926 0.000166874 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045129 | 0.045129 | 0.045129 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007174 | | | 1.55 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9889 ave 9889 max 9889 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: 334500 ave 334500 max 334500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334500 Ave neighs/atom = 619.444 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 3 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 5.948 | 5.948 | 5.948 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2279.5394 0 -2279.5394 -11006.002 Loop time of 2.14577e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9881 ave 9881 max 9881 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: 334084 ave 334084 max 334084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334084 Ave neighs/atom = 618.674 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) = 5.948 | 5.948 | 5.948 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 -2279.5394 -2279.5394 14.556584 82.168481 4.978271 -11006.002 -11006.002 199.18505 -33322.384 105.19229 2.3315257 447.89496 Loop time of 1.19209e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9881 ave 9881 max 9881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167042 ave 167042 max 167042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334084 ave 334084 max 334084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334084 Ave neighs/atom = 618.674 Neighbor list builds = 0 Dangerous builds = 0 540 -2279.53944291332 eV 2.3315256692009 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03