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 -58.290109 0.0000000) to (29.145054 58.290109 3.6149991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0354691 4.0354691 3.6149991 Created 520 atoms using lattice units in orthogonal box = (0.0000000 -58.290109 0.0000000) to (29.145054 58.290109 3.6149991) create_atoms CPU = 0.002 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0354691 4.0354691 3.6149991 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -58.290109 0.0000000) to (29.145054 58.290109 3.6149991) create_atoms CPU = 0.001 seconds 522 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXEGGc1L/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 = 8 29 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 bin: standard Deleted 6 atoms, new total = 1036 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 = 8 29 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.735 | 7.735 | 7.735 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2897.434 0 -2897.434 148715.32 73 0 -3657.4678 0 -3657.4678 -1356.4017 Loop time of 4.15333 on 1 procs for 73 steps with 1036 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 = -2897.43403227504 -3657.46479123629 -3657.46777886076 Force two-norm initial, final = 2297.0192 0.18035713 Force max component initial, final = 800.88940 0.037778587 Final line search alpha, max atom move = 1.0000000 0.037778587 Iterations, force evaluations = 73 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0894 | 4.0894 | 4.0894 | 0.0 | 98.46 Neigh | 0.011012 | 0.011012 | 0.011012 | 0.0 | 0.27 Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02012 | | | 0.48 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10124.0 ave 10124 max 10124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103298.0 ave 103298 max 103298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103298 Ave neighs/atom = 99.708494 Neighbor list builds = 1 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.736 | 7.736 | 7.736 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -3657.4678 0 -3657.4678 -1356.4017 12282.815 76 0 -3657.4858 0 -3657.4858 -320.28046 12273.577 Loop time of 0.195606 on 1 procs for 3 steps with 1036 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 = -3657.46777886076 -3657.48493259454 -3657.48579916471 Force two-norm initial, final = 20.718583 4.8947075 Force max component initial, final = 17.559390 4.0467895 Final line search alpha, max atom move = 0.00025047725 0.0010136287 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19066 | 0.19066 | 0.19066 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013147 | 0.0013147 | 0.0013147 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003628 | | | 1.85 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10076.0 ave 10076 max 10076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103216.0 ave 103216 max 103216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103216 Ave neighs/atom = 99.629344 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 = 8 29 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 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) = 7.367 | 7.367 | 7.367 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3657.4858 0 -3657.4858 -320.28046 Loop time of 8.911e-06 on 1 procs for 0 steps with 1036 atoms 145.9% 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 | | 8.911e-06 | | |100.00 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10094.0 ave 10094 max 10094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103266.0 ave 103266 max 103266 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 = 103266 Ave neighs/atom = 99.677606 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) = 7.367 | 7.367 | 7.367 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 -3657.4858 -3657.4858 29.136068 116.38283 3.6195225 -320.28046 -320.28046 -348.03872 -527.36813 -85.434533 2.3451887 208.9443 Loop time of 7.116e-06 on 1 procs for 0 steps with 1036 atoms 281.1% 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 | | 7.116e-06 | | |100.00 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10094.0 ave 10094 max 10094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103266.0 ave 103266 max 103266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206532.0 ave 206532 max 206532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206532 Ave neighs/atom = 199.35521 Neighbor list builds = 0 Dangerous builds = 0 1036 -3657.45812698427 eV 2.34518872376858 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05