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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -37.9961 0) to (13.4326 37.9961 4.05009) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8846 4.31741 4.05009 Created 178 atoms create_atoms CPU = 0.000298977 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8846 4.31741 4.05009 Created 178 atoms create_atoms CPU = 0.000120163 secs 178 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 13 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 356 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.334 | 5.334 | 5.334 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1338.4431 0 -1338.4431 103962.1 51 0 -1476.0754 0 -1476.0754 28149.395 Loop time of 0.524042 on 1 procs for 51 steps with 356 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1338.4430928 -1476.07436013 -1476.07542823 Force two-norm initial, final = 147.221 0.145782 Force max component initial, final = 30.3812 0.0240871 Final line search alpha, max atom move = 1 0.0240871 Iterations, force evaluations = 51 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5126 | 0.5126 | 0.5126 | 0.0 | 97.82 Neigh | 0.0048599 | 0.0048599 | 0.0048599 | 0.0 | 0.93 Comm | 0.005131 | 0.005131 | 0.005131 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001455 | | | 0.28 Nlocal: 356 ave 356 max 356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8707 ave 8707 max 8707 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: 217516 ave 217516 max 217516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217516 Ave neighs/atom = 611 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.334 | 5.334 | 5.334 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -1476.0754 0 -1476.0754 28149.395 4134.2385 67 0 -1477.1503 0 -1477.1503 -3400.239 4208.6498 Loop time of 0.109592 on 1 procs for 16 steps with 356 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1476.07542823 -1477.15020861 -1477.1502763 Force two-norm initial, final = 144.138 0.623773 Force max component initial, final = 136.453 0.336084 Final line search alpha, max atom move = 0.00121765 0.000409233 Iterations, force evaluations = 16 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10606 | 0.10606 | 0.10606 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002544 | | | 2.32 Nlocal: 356 ave 356 max 356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8707 ave 8707 max 8707 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: 217452 ave 217452 max 217452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217452 Ave neighs/atom = 610.82 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.472 | 5.472 | 5.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1477.1503 0 -1477.1503 -3400.239 Loop time of 9.53674e-07 on 1 procs for 0 steps with 356 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: 356 ave 356 max 356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8677 ave 8677 max 8677 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: 215300 ave 215300 max 215300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215300 Ave neighs/atom = 604.775 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) = 5.472 | 5.472 | 5.472 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 -1477.1503 -1477.1503 13.472889 75.992216 4.1106732 -3400.239 -3400.239 128.32619 -10329.983 0.93973463 2.2708289 324.08123 Loop time of 2.14577e-06 on 1 procs for 0 steps with 356 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: 356 ave 356 max 356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8677 ave 8677 max 8677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107650 ave 107650 max 107650 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215300 ave 215300 max 215300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215300 Ave neighs/atom = 604.775 Neighbor list builds = 0 Dangerous builds = 0 356 -1477.15027630454 eV 2.270828857993 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00