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 -53.1943 0) to (37.6115 53.1943 4.98177) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93866 6.06561 4.98177 Created 916 atoms create_atoms CPU = 0.000710011 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93866 6.06561 4.98177 Created 916 atoms create_atoms CPU = 0.000582933 secs 916 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 = 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 = 7 19 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) = 13.12 | 13.12 | 13.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7572.334 0 -7572.334 4164.7614 136 0 -7640.6873 0 -7640.6873 -12007.168 Loop time of 7.12934 on 1 procs for 136 steps with 1808 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 = -7572.33402345 -7640.68094598 -7640.68733434 Force two-norm initial, final = 48.8447 0.350972 Force max component initial, final = 8.08511 0.0297853 Final line search alpha, max atom move = 1 0.0297853 Iterations, force evaluations = 136 263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0338 | 7.0338 | 7.0338 | 0.0 | 98.66 Neigh | 0.047968 | 0.047968 | 0.047968 | 0.0 | 0.67 Comm | 0.034343 | 0.034343 | 0.034343 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01327 | | | 0.19 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18883 ave 18883 max 18883 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: 1.11864e+06 ave 1.11864e+06 max 1.11864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1118640 Ave neighs/atom = 618.717 Neighbor list builds = 2 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 : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136 0 -7640.6873 0 -7640.6873 -12007.168 19934.223 138 0 -7640.708 0 -7640.708 -10297.926 19915.525 Loop time of 0.141472 on 1 procs for 2 steps with 1808 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7640.68733434 -7640.70652682 -7640.70799298 Force two-norm initial, final = 44.4636 0.358972 Force max component initial, final = 42.953 0.0320516 Final line search alpha, max atom move = 0.000105378 3.37754e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13951 | 0.13951 | 0.13951 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001397 | | | 0.99 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18933 ave 18933 max 18933 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: 1.1212e+06 ave 1.1212e+06 max 1.1212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1121200 Ave neighs/atom = 620.133 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 = 7 19 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) = 12.63 | 12.63 | 12.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7640.708 0 -7640.708 -10297.926 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18933 ave 18933 max 18933 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: 1.1215e+06 ave 1.1215e+06 max 1.1215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1121504 Ave neighs/atom = 620.301 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) = 12.63 | 12.63 | 12.63 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 -7640.708 -7640.708 37.612664 106.38852 4.9769457 -10297.926 -10297.926 -1.6303425 -30891.632 -0.51468348 2.3093348 996.48614 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18933 ave 18933 max 18933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 560752 ave 560752 max 560752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.1215e+06 ave 1.1215e+06 max 1.1215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1121504 Ave neighs/atom = 620.301 Neighbor list builds = 0 Dangerous builds = 0 1808 -7640.70799298495 eV 2.30933479292816 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07