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 = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -69.0648 0) to (69.0606 69.0648 4.2107) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90481 5.90481 4.2107 Created 1078 atoms create_atoms CPU = 0.000435114 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90481 5.90481 4.2107 Created 1078 atoms create_atoms CPU = 0.000273943 secs 1078 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 31 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2128 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.05 | 6.05 | 6.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7900.9873 0 -7900.9873 966.59318 341 0 -7923.2558 0 -7923.2558 -2210.6048 Loop time of 8.86884 on 1 procs for 341 steps with 2128 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 = -7900.98734836 -7923.25575148 -7923.25575148 Force two-norm initial, final = 27.9619 1.15988e-05 Force max component initial, final = 7.04749 3.44622e-06 Final line search alpha, max atom move = 1 3.44622e-06 Iterations, force evaluations = 341 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7681 | 8.7681 | 8.7681 | 0.0 | 98.86 Neigh | 0.020776 | 0.020776 | 0.020776 | 0.0 | 0.23 Comm | 0.050431 | 0.050431 | 0.050431 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0295 | | | 0.33 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13163 ave 13163 max 13163 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: 364000 ave 364000 max 364000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364000 Ave neighs/atom = 171.053 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 : 341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.055 | 6.055 | 6.055 Mbytes Step Temp E_pair E_mol TotEng Press Volume 341 0 -7923.2558 0 -7923.2558 -2210.6048 40167.218 1341 0 -7923.3591 0 -7923.3591 -498.11631 39989.625 Loop time of 26.5108 on 1 procs for 1000 steps with 2128 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 = -7923.25575148 -7923.35906572 -7923.35906579 Force two-norm initial, final = 65.8208 0.0220249 Force max component initial, final = 46.8971 0.0208288 Final line search alpha, max atom move = 0.33734 0.00702639 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.89 | 25.89 | 25.89 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14103 | 0.14103 | 0.14103 | 0.0 | 0.53 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4802 | | | 1.81 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13671 ave 13671 max 13671 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: 364684 ave 364684 max 364684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364684 Ave neighs/atom = 171.374 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.195 | 6.195 | 6.195 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7923.3591 0 -7923.3591 -498.11631 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13877 ave 13877 max 13877 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: 365852 ave 365852 max 365852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365852 Ave neighs/atom = 171.923 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) = 6.195 | 6.195 | 6.195 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 -7923.3591 -7923.3591 68.902046 138.12966 4.2017312 -498.11631 -498.11631 -0.83258645 -1493.3851 -0.13119614 2.7317931 1311.6542 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13877 ave 13877 max 13877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182926 ave 182926 max 182926 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365852 ave 365852 max 365852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365852 Ave neighs/atom = 171.923 Neighbor list builds = 0 Dangerous builds = 0 2128 -7923.35906578571 eV 2.73179309653312 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35