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 -56.6869 0) to (40.0815 56.6869 4.4535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44317 5.2485 4.4535 Created 649 atoms create_atoms CPU = 0.00104499 secs 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44317 5.2485 4.4535 Created 649 atoms create_atoms CPU = 0.000472069 secs 649 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 = 10 28 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 3 atoms, new total = 1295 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 = 10 28 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) = 7.76 | 7.76 | 7.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8807.3766 0 -8807.3766 7847.8517 20 0 -8876.1438 0 -8876.1438 5568.836 Loop time of 0.174434 on 1 procs for 20 steps with 1295 atoms 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8807.37658453 -8876.13784863 -8876.14383009 Force two-norm initial, final = 40.5892 2.73712 Force max component initial, final = 8.16983 1.64483 Final line search alpha, max atom move = 0.361594 0.594761 Iterations, force evaluations = 20 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17188 | 0.17188 | 0.17188 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00105 | | | 0.60 Nlocal: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107655 ave 107655 max 107655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107655 Ave neighs/atom = 83.1313 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.763 | 7.763 | 7.763 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -8876.1438 0 -8876.1438 5568.836 20237.576 22 0 -8876.195 0 -8876.195 1162.8162 20268.005 Loop time of 0.028805 on 1 procs for 2 steps with 1295 atoms 104.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8876.14383009 -8876.19413093 -8876.19496126 Force two-norm initial, final = 93.8475 2.87555 Force max component initial, final = 73.5406 1.60092 Final line search alpha, max atom move = 0.000186941 0.000299278 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027875 | 0.027875 | 0.027875 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006998 | | | 2.43 Nlocal: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104353 ave 104353 max 104353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104353 Ave neighs/atom = 80.5815 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 = 10 28 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) = 7.394 | 7.394 | 7.394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8876.195 0 -8876.195 1162.8162 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1295 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: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103880 ave 103880 max 103880 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 = 103880 Ave neighs/atom = 80.2162 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) = 7.394 | 7.394 | 7.394 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 -8876.195 -8876.195 40.12089 113.3739 4.4558171 1162.8162 1162.8162 -57.013718 3485.8481 59.614366 2.4115593 636.85018 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1295 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: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103880 ave 103880 max 103880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207760 ave 207760 max 207760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207760 Ave neighs/atom = 160.432 Neighbor list builds = 0 Dangerous builds = 0 1295 -8876.19496126455 eV 2.41155931468392 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00