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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.1491 3.1491 3.1491 Created orthogonal box = (0 -63.1424 0) to (36.4535 63.1424 5.4544) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.89673 5.02601 5.4544 Created 806 atoms create_atoms CPU = 0.000384092 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.89673 5.02601 5.4544 Created 806 atoms create_atoms CPU = 0.000303984 secs 806 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 9 31 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 4 atoms, new total = 1608 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.9 | 7.9 | 7.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10957.474 0 -10957.474 8284.5421 12 0 -11015.959 0 -11015.959 8574.7579 Loop time of 0.160435 on 1 procs for 12 steps with 1608 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 = -10957.4740604 -11015.9512691 -11015.9585399 Force two-norm initial, final = 42.5498 5.60481 Force max component initial, final = 9.32492 1.07778 Final line search alpha, max atom move = 0.0239347 0.0257962 Iterations, force evaluations = 12 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1581 | 0.1581 | 0.1581 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000963 | | | 0.60 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8920 ave 8920 max 8920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133980 ave 133980 max 133980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133980 Ave neighs/atom = 83.3209 Neighbor list builds = 0 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.9 | 7.9 | 7.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -11015.959 0 -11015.959 8574.7579 25109.443 14 0 -11016.09 0 -11016.09 1357.4601 25165.36 Loop time of 0.029902 on 1 procs for 2 steps with 1608 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11015.9585399 -11016.0869023 -11016.0901706 Force two-norm initial, final = 178.085 17.3255 Force max component initial, final = 133.251 16.7477 Final line search alpha, max atom move = 3.58474e-05 0.000600361 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029057 | 0.029057 | 0.029057 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000634 | | | 2.12 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8912 ave 8912 max 8912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132018 ave 132018 max 132018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132018 Ave neighs/atom = 82.1007 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton 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, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.531 | 7.531 | 7.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11016.09 0 -11016.09 1357.4601 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8912 ave 8912 max 8912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131580 ave 131580 max 131580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131580 Ave neighs/atom = 81.8284 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) = 7.531 | 7.531 | 7.531 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 -11016.09 -11016.09 36.488903 126.28482 5.4612392 1357.4601 1357.4601 -1067.2934 5356.2416 -216.56807 2.411849 647.17721 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8912 ave 8912 max 8912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131580 ave 131580 max 131580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263160 ave 263160 max 263160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263160 Ave neighs/atom = 163.657 Neighbor list builds = 0 Dangerous builds = 0 1608 -11016.0901706497 eV 2.41184897238269 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00