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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -80.8652 0) to (46.6852 80.8652 6.98534) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27115 6.43671 6.98534 Created 1609 atoms create_atoms CPU = 0.000994921 secs 1609 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27115 6.43671 6.98534 Created 1609 atoms create_atoms CPU = 0.000879049 secs 1609 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 24 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 3192 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 17.34 | 17.34 | 17.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9230.2708 0 -9230.2708 1268.8231 66 0 -9293.8365 0 -9293.8365 -3760.1238 Loop time of 5.8548 on 1 procs for 66 steps with 3192 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 = -9230.27079498 -9293.82753303 -9293.8364873 Force two-norm initial, final = 36.4285 0.306273 Force max component initial, final = 5.80395 0.0951967 Final line search alpha, max atom move = 1 0.0951967 Iterations, force evaluations = 66 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6943 | 5.6943 | 5.6943 | 0.0 | 97.26 Neigh | 0.13126 | 0.13126 | 0.13126 | 0.0 | 2.24 Comm | 0.01989 | 0.01989 | 0.01989 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009332 | | | 0.16 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26235 ave 26235 max 26235 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: 2.12731e+06 ave 2.12731e+06 max 2.12731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2127310 Ave neighs/atom = 666.451 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.34 | 17.34 | 17.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -9293.8365 0 -9293.8365 -3760.1238 52742.251 68 0 -9293.9142 0 -9293.9142 -2104.6591 52621.713 Loop time of 0.233906 on 1 procs for 2 steps with 3192 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9293.8364873 -9293.91221124 -9293.91423914 Force two-norm initial, final = 95.3668 1.27423 Force max component initial, final = 70.1185 0.873647 Final line search alpha, max atom move = 8.3529e-05 7.29749e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23164 | 0.23164 | 0.23164 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001617 | | | 0.69 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26228 ave 26228 max 26228 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: 2.12756e+06 ave 2.12756e+06 max 2.12756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2127564 Ave neighs/atom = 666.53 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 16.85 | 16.85 | 16.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9293.9142 0 -9293.9142 -2104.6591 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26311 ave 26311 max 26311 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: 2.12956e+06 ave 2.12956e+06 max 2.12956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2129558 Ave neighs/atom = 667.155 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) = 16.85 | 16.85 | 16.85 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 -9293.9142 -9293.9142 46.632835 161.7304 6.9772052 -2104.6591 -2104.6591 -26.553683 -6313.9927 26.569016 2.5171349 1424.1577 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26311 ave 26311 max 26311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.06478e+06 ave 1.06478e+06 max 1.06478e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.12956e+06 ave 2.12956e+06 max 2.12956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2129558 Ave neighs/atom = 667.155 Neighbor list builds = 0 Dangerous builds = 0 3192 -9293.91423914423 eV 2.51713488188723 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06