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_ApostolMishin_2011_AlCu__SM_667696763561_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0499946 4.0499946 4.0499946 Created orthogonal box = (0.0000000 -70.147964 0.0000000) to (28.637786 70.147964 9.9204202) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8730687 6.0794902 6.6136135 Created 1198 atoms using lattice units in orthogonal box = (0.0000000 -70.147964 0.0000000) to (28.637786 70.147964 9.9204202) create_atoms CPU = 0.002 seconds 1198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8730687 6.0794902 6.6136135 Created 1206 atoms using lattice units in orthogonal box = (0.0000000 -70.147964 0.0000000) to (28.637786 70.147964 9.9204202) create_atoms CPU = 0.002 seconds 1206 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXCKNtkd/AlCu.adp with DATE: 2011-06-20 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 7 34 3 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 = 2400 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_667696763561_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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 7 34 3 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) = 8.179 | 8.179 | 8.179 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7961.6537 0 -7961.6537 3650.237 56 0 -8048.8938 0 -8048.8938 1851.1761 Loop time of 1.94837 on 1 procs for 56 steps with 2400 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7961.65370331198 -8048.88766075587 -8048.89380587068 Force two-norm initial, final = 41.780505 0.19931516 Force max component initial, final = 5.3171530 0.030303104 Final line search alpha, max atom move = 1.0000000 0.030303104 Iterations, force evaluations = 56 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9029 | 1.9029 | 1.9029 | 0.0 | 97.67 Neigh | 0.020837 | 0.020837 | 0.020837 | 0.0 | 1.07 Comm | 0.010778 | 0.010778 | 0.010778 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01384 | | | 0.71 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9122.00 ave 9122 max 9122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167601.0 ave 167601 max 167601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167601 Ave neighs/atom = 69.833750 Neighbor list builds = 2 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.179 | 8.179 | 8.179 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -8048.8938 0 -8048.8938 1851.1761 39857.915 62 0 -8049.1624 0 -8049.1624 32.356844 39948.815 Loop time of 0.175103 on 1 procs for 6 steps with 2400 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8048.89380587067 -8049.16216471581 -8049.16236677281 Force two-norm initial, final = 113.83215 2.1598700 Force max component initial, final = 112.19610 2.0936266 Final line search alpha, max atom move = 0.00030735368 0.00064348382 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1703 | 0.1703 | 0.1703 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068377 | 0.00068377 | 0.00068377 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004124 | | | 2.36 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9165.00 ave 9165 max 9165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167760.0 ave 167760 max 167760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167760 Ave neighs/atom = 69.900000 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 7 35 3 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) = 7.811 | 7.811 | 7.811 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8049.1624 0 -8049.1624 32.356844 Loop time of 2.553e-06 on 1 procs for 0 steps with 2400 atoms 195.8% 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 | | 2.553e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9229.00 ave 9229 max 9229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167678.0 ave 167678 max 167678 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 = 167678 Ave neighs/atom = 69.865833 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) = 7.811 | 7.811 | 7.811 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 -8049.1624 -8049.1624 28.608496 140.99838 9.9036377 32.356844 32.356844 17.48946 84.386843 -4.8057697 2.6608303 836.93807 Loop time of 2.78e-06 on 1 procs for 0 steps with 2400 atoms 287.8% 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 | | 2.78e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9229.00 ave 9229 max 9229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167678.0 ave 167678 max 167678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335356.0 ave 335356 max 335356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335356 Ave neighs/atom = 139.73167 Neighbor list builds = 0 Dangerous builds = 0 2400 -8049.16236536202 eV 2.66083025890151 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02