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 -60.6331 0) to (60.6291 60.6331 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.29233 4.29233 4.03299 Created 906 atoms create_atoms CPU = 0.000241041 secs 906 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.29233 4.29233 4.03299 Created 906 atoms create_atoms CPU = 0.000121117 secs 906 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 = 9 18 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1784 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 = 9 18 1 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) = 13.49 | 13.49 | 13.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5149.3193 0 -5149.3193 -505.2308 533 0 -5194.7016 0 -5194.7016 -8179.5621 Loop time of 29.9485 on 1 procs for 533 steps with 1784 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 = -5149.3192516 -5194.70159402 -5194.70159402 Force two-norm initial, final = 19.6618 5.42117e-05 Force max component initial, final = 3.56526 4.67607e-06 Final line search alpha, max atom move = 1 4.67607e-06 Iterations, force evaluations = 533 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.712 | 29.712 | 29.712 | 0.0 | 99.21 Neigh | 0.049288 | 0.049288 | 0.049288 | 0.0 | 0.16 Comm | 0.14101 | 0.14101 | 0.14101 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04576 | | | 0.15 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23549 ave 23549 max 23549 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: 1.16999e+06 ave 1.16999e+06 max 1.16999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1169988 Ave neighs/atom = 655.823 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 : 533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.49 | 13.49 | 13.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 533 0 -5194.7016 0 -5194.7016 -8179.5621 29651.61 1533 0 -5195.2462 0 -5195.2462 -1856.7199 29396.536 Loop time of 58.3074 on 1 procs for 1000 steps with 1784 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5194.70159402 -5195.24620813 -5195.24620813 Force two-norm initial, final = 177.707 0.00326172 Force max component initial, final = 126.771 0.00318538 Final line search alpha, max atom move = 0.584447 0.00186168 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.365 | 57.365 | 57.365 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24704 | 0.24704 | 0.24704 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6952 | | | 1.19 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23467 ave 23467 max 23467 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: 1.16949e+06 ave 1.16949e+06 max 1.16949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1169488 Ave neighs/atom = 655.543 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) 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 = 9 18 1 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) = 12.62 | 12.62 | 12.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5195.2462 0 -5195.2462 -1856.7199 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23592 ave 23592 max 23592 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: 1.1737e+06 ave 1.1737e+06 max 1.1737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1173696 Ave neighs/atom = 657.901 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.62 | 12.62 | 12.62 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 -5195.2462 -5195.2462 60.35402 121.26629 4.0165195 -1856.7199 -1856.7199 0.0045309909 -5570.3372 0.17290114 2.5217098 218.99992 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23592 ave 23592 max 23592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 586848 ave 586848 max 586848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.1737e+06 ave 1.1737e+06 max 1.1737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1173696 Ave neighs/atom = 657.901 Neighbor list builds = 0 Dangerous builds = 0 1784 -5195.24620812822 eV 2.52170983741606 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:28