LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -45.1704 0) to (45.1663 45.1704 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6973 4.6973 4.0398 Created 502 atoms create_atoms CPU = 0.000277042 secs 502 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6973 4.6973 4.0398 Created 502 atoms create_atoms CPU = 0.00012517 secs 502 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 8 16 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 984 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 8 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.236 | 6.236 | 6.236 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2790.9976 0 -2790.9976 147.91499 352 0 -2818.3343 0 -2818.3343 -7844.3573 Loop time of 6.82017 on 1 procs for 352 steps with 984 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 = -2790.99760451 -2818.33431238 -2818.33431238 Force two-norm initial, final = 21.4634 4.10938e-05 Force max component initial, final = 4.3664 4.53579e-06 Final line search alpha, max atom move = 1 4.53579e-06 Iterations, force evaluations = 352 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7411 | 6.7411 | 6.7411 | 0.0 | 98.84 Neigh | 0.0094209 | 0.0094209 | 0.0094209 | 0.0 | 0.14 Comm | 0.050221 | 0.050221 | 0.050221 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01946 | | | 0.29 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12211 ave 12211 max 12211 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: 387044 ave 387044 max 387044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387044 Ave neighs/atom = 393.337 Neighbor list builds = 1 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 : 352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.236 | 6.236 | 6.236 Mbytes Step Temp E_pair E_mol TotEng Press Volume 352 0 -2818.3343 0 -2818.3343 -7844.3573 16483.823 1352 0 -2818.7797 0 -2818.7797 -1580.9924 16340.881 Loop time of 19.8498 on 1 procs for 1000 steps with 984 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 = -2818.33431238 -2818.77970369 -2818.7797037 Force two-norm initial, final = 102.12 0.0143619 Force max component initial, final = 86.5874 0.0130699 Final line search alpha, max atom move = 0.276813 0.00361791 Iterations, force evaluations = 1000 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.31 | 19.31 | 19.31 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13189 | 0.13189 | 0.13189 | 0.0 | 0.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4078 | | | 2.05 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12204 ave 12204 max 12204 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: 383256 ave 383256 max 383256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383256 Ave neighs/atom = 389.488 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 8 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 5.993 | 5.993 | 5.993 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2818.7797 0 -2818.7797 -1580.9924 Loop time of 1.90735e-06 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12281 ave 12281 max 12281 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: 393368 ave 393368 max 393368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393368 Ave neighs/atom = 399.764 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.993 | 5.993 | 5.993 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 -2818.7797 -2818.7797 44.572703 90.340719 4.0581019 -1580.9924 -1580.9924 1.2646192 -4744.5238 0.2820106 2.5368916 630.9899 Loop time of 1.90735e-06 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12281 ave 12281 max 12281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196684 ave 196684 max 196684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 393368 ave 393368 max 393368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393368 Ave neighs/atom = 399.764 Neighbor list builds = 0 Dangerous builds = 0 984 -2818.77970370446 eV 2.53689158972626 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26