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 -49.698021 0.0000000) to (13.526088 49.698021 8.8549032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7968949 5.5220023 5.9032688 Created 504 atoms using lattice units in orthogonal box = (0.0000000 -49.698021 0.0000000) to (13.526088 49.698021 8.8549032) create_atoms CPU = 0.001 seconds 504 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7968949 5.5220023 5.9032688 Created 508 atoms using lattice units in orthogonal box = (0.0000000 -49.698021 0.0000000) to (13.526088 49.698021 8.8549032) create_atoms CPU = 0.001 seconds 508 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXHFQbH3/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 = 4 24 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 = 1008 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 = 4 24 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) = 7.806 | 7.806 | 7.806 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3260.2964 0 -3260.2964 79141.501 78 0 -3556.385 0 -3556.385 5316.9575 Loop time of 2.21183 on 1 procs for 78 steps with 1008 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3260.29641776944 -3556.3821009554 -3556.38504798816 Force two-norm initial, final = 667.65128 0.17762897 Force max component initial, final = 161.70659 0.023103337 Final line search alpha, max atom move = 1.0000000 0.023103337 Iterations, force evaluations = 78 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1836 | 2.1836 | 2.1836 | 0.0 | 98.72 Neigh | 0.0062836 | 0.0062836 | 0.0062836 | 0.0 | 0.28 Comm | 0.011545 | 0.011545 | 0.011545 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01041 | | | 0.47 Nlocal: 1008.00 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6456.00 ave 6456 max 6456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100480.0 ave 100480 max 100480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100480 Ave neighs/atom = 99.682540 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.808 | 7.808 | 7.808 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -3556.385 0 -3556.385 5316.9575 11904.883 83 0 -3556.5184 0 -3556.5184 -6.1426871 11950.302 Loop time of 0.117417 on 1 procs for 5 steps with 1008 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 = -3556.38504798816 -3556.51702270314 -3556.51844745024 Force two-norm initial, final = 75.456832 0.67703807 Force max component initial, final = 60.708570 0.56295794 Final line search alpha, max atom move = 0.00011021246 6.2044977e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1145 | 0.1145 | 0.1145 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002432 | | | 2.07 Nlocal: 1008.00 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6658.00 ave 6658 max 6658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100568.0 ave 100568 max 100568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100568 Ave neighs/atom = 99.769841 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 = 4 25 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) = 7.440 | 7.440 | 7.440 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3556.5184 0 -3556.5184 -6.1426871 Loop time of 2.322e-06 on 1 procs for 0 steps with 1008 atoms 129.2% 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 | | 2.322e-06 | | |100.00 Nlocal: 1008.00 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6630.00 ave 6630 max 6630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100492.0 ave 100492 max 100492 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 = 100492 Ave neighs/atom = 99.694444 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) = 7.440 | 7.440 | 7.440 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 -3556.5184 -3556.5184 13.544065 99.780367 8.8426976 -6.1426871 -6.1426871 -75.576056 23.891969 33.256025 2.3245939 414.90238 Loop time of 2.627e-06 on 1 procs for 0 steps with 1008 atoms 266.5% 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: 1008.00 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6630.00 ave 6630 max 6630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100492.0 ave 100492 max 100492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200984.0 ave 200984 max 200984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200984 Ave neighs/atom = 199.38889 Neighbor list builds = 0 Dangerous builds = 0 1008 -3556.49152316657 eV 2.32459389385677 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02