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 = 4.05 4.05 4.05 Created orthogonal box = (0 -77.4851 0) to (44.7337 77.4851 7.01481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.60006 5.92751 7.01481 Created 1466 atoms create_atoms CPU = 0.000878811 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.60006 5.92751 7.01481 Created 1466 atoms create_atoms CPU = 0.000799894 secs 1466 atoms in group lower Displacing atoms ... 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 12 41 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2900 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.199 | 6.199 | 6.199 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9715.4635 0 -9715.4635 -838.3499 43 0 -9734.5349 0 -9734.5349 -2818.1566 Loop time of 0.511679 on 1 procs for 43 steps with 2900 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9715.46349284 -9734.52671171 -9734.53492567 Force two-norm initial, final = 17.6304 0.184275 Force max component initial, final = 4.79283 0.0436607 Final line search alpha, max atom move = 1 0.0436607 Iterations, force evaluations = 43 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48086 | 0.48086 | 0.48086 | 0.0 | 93.98 Neigh | 0.019061 | 0.019061 | 0.019061 | 0.0 | 3.73 Comm | 0.0065513 | 0.0065513 | 0.0065513 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005209 | | | 1.02 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11300 ave 11300 max 11300 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: 379688 ave 379688 max 379688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379688 Ave neighs/atom = 130.927 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.199 | 6.199 | 6.199 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -9734.5349 0 -9734.5349 -2818.1566 48629.396 46 0 -9734.6626 0 -9734.6626 -432.38923 48482.155 Loop time of 0.0425 on 1 procs for 3 steps with 2900 atoms 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9734.53492567 -9734.66179165 -9734.66264159 Force two-norm initial, final = 116.129 0.193686 Force max component initial, final = 90.0817 0.0407352 Final line search alpha, max atom move = 0.00023246 9.46933e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040761 | 0.040761 | 0.040761 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001323 | | | 3.11 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11297 ave 11297 max 11297 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: 379644 ave 379644 max 379644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379644 Ave neighs/atom = 130.912 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 12 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.337 | 6.337 | 6.337 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9734.6626 0 -9734.6626 -432.38923 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2900 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: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11305 ave 11305 max 11305 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: 379948 ave 379948 max 379948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379948 Ave neighs/atom = 131.017 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) = 6.337 | 6.337 | 6.337 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 -9734.6626 -9734.6626 44.685088 154.97023 7.0011764 -432.38923 -432.38923 -1.2238113 -1295.5299 -0.41398637 2.5775327 1367.7122 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2900 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 | | 1.192e-06 | | |100.00 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11305 ave 11305 max 11305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189974 ave 189974 max 189974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 379948 ave 379948 max 379948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379948 Ave neighs/atom = 131.017 Neighbor list builds = 0 Dangerous builds = 0 2900 -9734.66264159255 eV 2.57753265544302 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00