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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -40.8817 0) to (17.7007 40.8817 6.25816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90025 5.10976 6.25816 Created 396 atoms create_atoms CPU = 0.000317097 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90025 5.10976 6.25816 Created 396 atoms create_atoms CPU = 0.000168085 secs 396 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 4 16 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 768 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 4 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2548.1327 0 -2548.1327 40380.603 109 0 -2670.0664 0 -2670.0664 3596.8328 Loop time of 1.37992 on 1 procs for 109 steps with 768 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 = -2548.13266827 -2670.0639257 -2670.06636849 Force two-norm initial, final = 99.9366 0.17761 Force max component initial, final = 15.7438 0.0172374 Final line search alpha, max atom move = 1 0.0172374 Iterations, force evaluations = 109 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3492 | 1.3492 | 1.3492 | 0.0 | 97.77 Neigh | 0.015689 | 0.015689 | 0.015689 | 0.0 | 1.14 Comm | 0.010563 | 0.010563 | 0.010563 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004483 | | | 0.32 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 299160 ave 299160 max 299160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299160 Ave neighs/atom = 389.531 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 : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -2670.0664 0 -2670.0664 3596.8328 9057.2617 114 0 -2670.1985 0 -2670.1985 452.31928 9077.3401 Loop time of 0.046257 on 1 procs for 5 steps with 768 atoms 108.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2670.06636849 -2670.19821517 -2670.19845191 Force two-norm initial, final = 62.7937 0.221639 Force max component initial, final = 61.5115 0.0397171 Final line search alpha, max atom move = 0.000380163 1.5099e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044982 | 0.044982 | 0.044982 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009508 | | | 2.06 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8377 ave 8377 max 8377 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: 297056 ave 297056 max 297056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297056 Ave neighs/atom = 386.792 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 4 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 5.975 | 5.975 | 5.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2670.1985 0 -2670.1985 452.31928 Loop time of 9.53674e-07 on 1 procs for 0 steps with 768 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: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8377 ave 8377 max 8377 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: 296784 ave 296784 max 296784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296784 Ave neighs/atom = 386.438 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) = 5.975 | 5.975 | 5.975 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 -2670.1985 -2670.1985 17.670576 81.763436 6.2827354 452.31928 452.31928 -6.9982398 1366.9092 -2.9531115 2.3899865 491.7796 Loop time of 1.90735e-06 on 1 procs for 0 steps with 768 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: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8377 ave 8377 max 8377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148392 ave 148392 max 148392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296784 ave 296784 max 296784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296784 Ave neighs/atom = 386.438 Neighbor list builds = 0 Dangerous builds = 0 768 -2670.19845191169 eV 2.38998649521166 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01