LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 30 Jul 2021 # Lattice spacing in x,y,z = 3.6150001 3.6150001 3.6150001 Created orthogonal box = (0.0000000 -54.585305 0.0000000) to (38.597639 54.585305 5.1123822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0943641 6.2246400 5.1123822 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -54.585305 0.0000000) to (38.597639 54.585305 5.1123822) create_atoms CPU = 0.008 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0943641 6.2246400 5.1123822 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -54.585305 0.0000000) to (38.597639 54.585305 5.1123822) create_atoms CPU = 0.010 seconds 916 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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 10 27 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 bin: standard Deleted 4 atoms, new total = 1824 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_399364650444_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 10 27 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.002 | 8.002 | 8.002 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6177.1944 0 -6177.1944 43259.11 76 0 -6443.5941 0 -6443.5941 2152.4121 Loop time of 7.01599 on 1 procs for 76 steps with 1824 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6177.1944115608 -6443.589004184 -6443.59412569082 Force two-norm initial, final = 480.09817 0.22988447 Force max component initial, final = 110.00410 0.032384762 Final line search alpha, max atom move = 1.0000000 0.032384762 Iterations, force evaluations = 76 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9503 | 6.9503 | 6.9503 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036235 | 0.036235 | 0.036235 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02945 | | | 0.42 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10863.0 ave 10863 max 10863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181732.0 ave 181732 max 181732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181732 Ave neighs/atom = 99.633772 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.002 | 8.002 | 8.002 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -6443.5941 0 -6443.5941 2152.4121 21542.187 80 0 -6443.7055 0 -6443.7055 -2.6590804 21575.34 Loop time of 0.335685 on 1 procs for 4 steps with 1824 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6443.59412569083 -6443.70476156251 -6443.70553273089 Force two-norm initial, final = 78.502080 0.48996489 Force max component initial, final = 70.475095 0.37187970 Final line search alpha, max atom move = 0.00011559974 4.2989198e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32891 | 0.32891 | 0.32891 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015491 | 0.0015491 | 0.0015491 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005227 | | | 1.56 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10824.0 ave 10824 max 10824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179208.0 ave 179208 max 179208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179208 Ave neighs/atom = 98.250000 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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 10 27 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 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) = 7.633 | 7.633 | 7.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6443.7055 0 -6443.7055 -2.6590804 Loop time of 6.546e-06 on 1 procs for 0 steps with 1824 atoms 183.3% 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 | | 6.546e-06 | | |100.00 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10824.0 ave 10824 max 10824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179076.0 ave 179076 max 179076 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179076 Ave neighs/atom = 98.177632 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) = 7.633 | 7.633 | 7.633 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 -6443.7055 -6443.7055 38.697146 108.99502 5.115311 -2.6590804 -2.6590804 9.8088758 9.8453479 -27.631465 2.4002794 979.91317 Loop time of 7.016e-06 on 1 procs for 0 steps with 1824 atoms 256.6% 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 | | 7.016e-06 | | |100.00 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10824.0 ave 10824 max 10824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179076.0 ave 179076 max 179076 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358152.0 ave 358152 max 358152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358152 Ave neighs/atom = 196.35526 Neighbor list builds = 0 Dangerous builds = 0 1824 -6443.70553273089 eV 2.40027941318894 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08