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 -51.6361 0) to (36.5097 51.6361 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72701 4.55581 5.11238 Created 822 atoms create_atoms CPU = 0.000509977 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72701 4.55581 5.11238 Created 822 atoms create_atoms CPU = 0.000353098 secs 822 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 = 9 26 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 18 atoms, new total = 1626 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 = 9 26 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) = 7.94 | 7.94 | 7.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5670.6425 0 -5670.6425 18006.927 35 0 -5738.0257 0 -5738.0257 -232.8571 Loop time of 0.677178 on 1 procs for 35 steps with 1626 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 = -5670.6425009 -5738.0210829 -5738.0256774 Force two-norm initial, final = 71.6387 0.223528 Force max component initial, final = 13.0741 0.0395807 Final line search alpha, max atom move = 1 0.0395807 Iterations, force evaluations = 35 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66608 | 0.66608 | 0.66608 | 0.0 | 98.36 Neigh | 0.003844 | 0.003844 | 0.003844 | 0.0 | 0.57 Comm | 0.0045962 | 0.0045962 | 0.0045962 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002658 | | | 0.39 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9951 ave 9951 max 9951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160720 ave 160720 max 160720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160720 Ave neighs/atom = 98.8438 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.943 | 7.943 | 7.943 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -5738.0257 0 -5738.0257 -232.8571 19275.938 36 0 -5738.0304 0 -5738.0304 -770.66905 19283.409 Loop time of 0.0212791 on 1 procs for 1 steps with 1626 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5738.0256774 -5738.0256774 -5738.03044525 Force two-norm initial, final = 14.2212 4.5068 Force max component initial, final = 13.2828 4.19733 Final line search alpha, max atom move = 7.52856e-05 0.000315999 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020759 | 0.020759 | 0.020759 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003769 | | | 1.77 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9899 ave 9899 max 9899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160832 ave 160832 max 160832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160832 Ave neighs/atom = 98.9127 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 = 9 26 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) = 7.574 | 7.574 | 7.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5738.0304 0 -5738.0304 -770.66905 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1626 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9899 ave 9899 max 9899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160786 ave 160786 max 160786 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 = 160786 Ave neighs/atom = 98.8844 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) = 7.574 | 7.574 | 7.574 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 -5738.0304 -5738.0304 36.532621 103.27229 5.1111565 -770.66905 -770.66905 -135.18868 -1828.1634 -348.65509 2.3848882 522.48252 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1626 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9899 ave 9899 max 9899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160786 ave 160786 max 160786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321572 ave 321572 max 321572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321572 Ave neighs/atom = 197.769 Neighbor list builds = 0 Dangerous builds = 0 1626 -5738.03044525373 eV 2.38488822421447 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00