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 -72.480506 0.0000000) to (41.846640 72.480506 6.2613621) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6211904 5.7695925 6.2613621 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -72.480506 0.0000000) to (41.846640 72.480506 6.2613621) create_atoms CPU = 0.011 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6211904 5.7695925 6.2613621 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -72.480506 0.0000000) to (41.846640 72.480506 6.2613621) create_atoms CPU = 0.010 seconds 1610 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXcqHcuq/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 = 11 35 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 = 3214 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 = 11 35 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) = 15.66 | 15.66 | 15.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10676.28 0 -10676.28 57285.902 115 0 -11347.993 0 -11347.993 3357.5553 Loop time of 19.3186 on 1 procs for 115 steps with 3214 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 = -10676.2795962238 -11347.9824569106 -11347.9933401804 Force two-norm initial, final = 1084.6822 0.35767123 Force max component initial, final = 324.07185 0.059679294 Final line search alpha, max atom move = 1.0000000 0.059679294 Iterations, force evaluations = 115 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.032 | 19.032 | 19.032 | 0.0 | 98.52 Neigh | 0.13564 | 0.13564 | 0.13564 | 0.0 | 0.70 Comm | 0.081852 | 0.081852 | 0.081852 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06894 | | | 0.36 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15096.0 ave 15096 max 15096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 320316.0 ave 320316 max 320316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320316 Ave neighs/atom = 99.662726 Neighbor list builds = 4 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 : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.66 | 15.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115 0 -11347.993 0 -11347.993 3357.5553 37982.244 119 0 -11348.216 0 -11348.216 -18.098791 38074.37 Loop time of 0.626029 on 1 procs for 4 steps with 3214 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 = -11347.9933401804 -11348.2136644246 -11348.2162484124 Force two-norm initial, final = 165.99421 3.4489571 Force max component initial, final = 146.43692 3.0974541 Final line search alpha, max atom move = 4.4913930e-05 0.00013911884 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61573 | 0.61573 | 0.61573 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023586 | 0.0023586 | 0.0023586 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007942 | | | 1.27 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15113.0 ave 15113 max 15113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 320340.0 ave 320340 max 320340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320340 Ave neighs/atom = 99.670193 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 = 11 36 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) = 14.54 | 14.54 | 14.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11348.216 0 -11348.216 -18.098791 Loop time of 6.916e-06 on 1 procs for 0 steps with 3214 atoms 188.0% 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 | | 6.916e-06 | | |100.00 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15101.0 ave 15101 max 15101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 320220.0 ave 320220 max 320220 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 = 320220 Ave neighs/atom = 99.632856 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) = 14.54 | 14.54 | 14.54 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 -11348.216 -11348.216 41.868887 145.38119 6.2550832 -18.098791 -18.098791 -130.41074 16.889707 59.224655 2.2918903 1111.485 Loop time of 7.428e-06 on 1 procs for 0 steps with 3214 atoms 269.3% 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 | | 7.428e-06 | | |100.00 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15101.0 ave 15101 max 15101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 320220.0 ave 320220 max 320220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 640440.0 ave 640440 max 640440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640440 Ave neighs/atom = 199.26571 Neighbor list builds = 0 Dangerous builds = 0 3214 -11348.1304005476 eV 2.29189025000774 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21