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 = 3.6149991 3.6149991 3.6149991 Created orthogonal box = (0.0000000 -42.773246 0.0000000) to (52.386314 42.773246 8.8549032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9870073 5.4994173 5.9032688 Created 1666 atoms using lattice units in orthogonal box = (0.0000000 -42.773246 0.0000000) to (52.386314 42.773246 8.8549032) create_atoms CPU = 0.003 seconds 1666 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9870073 5.4994173 5.9032688 Created 1690 atoms using lattice units in orthogonal box = (0.0000000 -42.773246 0.0000000) to (52.386314 42.773246 8.8549032) create_atoms CPU = 0.002 seconds 1690 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXwABEkE/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 = 13 21 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 0 atoms, new total = 3356 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 = 13 21 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) = 9.201 | 9.201 | 9.201 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10877.959 0 -10877.959 83115.738 110 0 -11835.914 0 -11835.914 3999.5949 Loop time of 8.68488 on 1 procs for 110 steps with 3356 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10877.9591234248 -11835.9050683141 -11835.9141595632 Force two-norm initial, final = 773.64323 0.30101394 Force max component initial, final = 74.887214 0.032160029 Final line search alpha, max atom move = 0.86046508 0.027672582 Iterations, force evaluations = 110 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5136 | 8.5136 | 8.5136 | 0.0 | 98.03 Neigh | 0.10601 | 0.10601 | 0.10601 | 0.0 | 1.22 Comm | 0.028889 | 0.028889 | 0.028889 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0364 | | | 0.42 Nlocal: 3356.00 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12008.0 ave 12008 max 12008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 334114.0 ave 334114 max 334114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334114 Ave neighs/atom = 99.557211 Neighbor list builds = 6 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 : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.204 | 9.204 | 9.204 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -11835.914 0 -11835.914 3999.5949 39682.942 116 0 -11836.446 0 -11836.446 32.21738 39795.354 Loop time of 0.361673 on 1 procs for 6 steps with 3356 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 = -11835.9141595631 -11836.4451367649 -11836.4457327057 Force two-norm initial, final = 227.76066 1.4730197 Force max component initial, final = 219.17025 0.85839013 Final line search alpha, max atom move = 0.00023690080 0.00020335331 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3557 | 0.3557 | 0.3557 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079022 | 0.00079022 | 0.00079022 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005186 | | | 1.43 Nlocal: 3356.00 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12010.0 ave 12010 max 12010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 334062.0 ave 334062 max 334062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334062 Ave neighs/atom = 99.541716 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 = 13 21 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) = 8.836 | 8.836 | 8.836 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11836.446 0 -11836.446 32.21738 Loop time of 2.627e-06 on 1 procs for 0 steps with 3356 atoms 190.3% 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 | | 2.627e-06 | | |100.00 Nlocal: 3356.00 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12010.0 ave 12010 max 12010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 333606.0 ave 333606 max 333606 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 = 333606 Ave neighs/atom = 99.405840 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) = 8.836 | 8.836 | 8.836 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 -11836.446 -11836.446 52.365418 85.987018 8.8380185 32.21738 32.21738 30.606533 34.737086 31.308522 2.3538788 1640.6389 Loop time of 2.71e-06 on 1 procs for 0 steps with 3356 atoms 221.4% 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 | | 2.71e-06 | | |100.00 Nlocal: 3356.00 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12010.0 ave 12010 max 12010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 333606.0 ave 333606 max 333606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667212.0 ave 667212 max 667212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667212 Ave neighs/atom = 198.81168 Neighbor list builds = 0 Dangerous builds = 0 3356 -11836.3560919359 eV 2.35387876795286 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09