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_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 -61.7768 0) to (30.8866 61.7768 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.65414 4.65414 3.615 Created 586 atoms create_atoms CPU = 0.000303984 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.65414 4.65414 3.615 Created 586 atoms create_atoms CPU = 0.000176191 secs 586 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 8 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 12 atoms, new total = 1160 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 8 31 1 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) = 7.78 | 7.78 | 7.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4080.6727 0 -4080.6727 1730.7506 19 0 -4092.7923 0 -4092.7923 -4049.0342 Loop time of 0.233351 on 1 procs for 19 steps with 1160 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4080.67273199 -4092.78819694 -4092.79225617 Force two-norm initial, final = 27.847 0.191293 Force max component initial, final = 7.73919 0.0323107 Final line search alpha, max atom move = 1 0.0323107 Iterations, force evaluations = 19 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23013 | 0.23013 | 0.23013 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022099 | 0.0022099 | 0.0022099 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001013 | | | 0.43 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10846 ave 10846 max 10846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114964 ave 114964 max 114964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114964 Ave neighs/atom = 99.1069 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.78 | 7.78 | 7.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -4092.7923 0 -4092.7923 -4049.0342 13795.366 22 0 -4092.8425 0 -4092.8425 -326.44537 13758.007 Loop time of 0.0457342 on 1 procs for 3 steps with 1160 atoms 109.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4092.79225617 -4092.84205909 -4092.8425164 Force two-norm initial, final = 50.7667 0.204172 Force max component initial, final = 39.38 0.0325436 Final line search alpha, max atom move = 0.000619019 2.01451e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04425 | 0.04425 | 0.04425 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001119 | | | 2.45 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10846 ave 10846 max 10846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114534 ave 114534 max 114534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114534 Ave neighs/atom = 98.7362 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 8 31 1 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) = 7.412 | 7.412 | 7.412 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4092.8425 0 -4092.8425 -326.44537 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10846 ave 10846 max 10846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114636 ave 114636 max 114636 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 = 114636 Ave neighs/atom = 98.8241 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) = 7.412 | 7.412 | 7.412 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 -4092.8425 -4092.8425 30.82964 123.55353 3.6118683 -326.44537 -326.44537 -0.21051033 -976.55915 -2.566453 2.3239913 460.93723 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10846 ave 10846 max 10846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114636 ave 114636 max 114636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229272 ave 229272 max 229272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229272 Ave neighs/atom = 197.648 Neighbor list builds = 0 Dangerous builds = 0 1160 -4092.84251640365 eV 2.32399133695173 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00