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 -76.415145 0.0000000) to (38.207573 76.415145 4.0499946) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5808814 5.5808814 4.0499946 Created 712 atoms using lattice units in orthogonal box = (0.0000000 -76.415145 0.0000000) to (38.207573 76.415145 4.0499946) create_atoms CPU = 0.001 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5808814 5.5808814 4.0499946 Created 714 atoms using lattice units in orthogonal box = (0.0000000 -76.415145 0.0000000) to (38.207573 76.415145 4.0499946) create_atoms CPU = 0.001 seconds 714 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX8F1nyA/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 = 10 37 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 0 atoms, new total = 1426 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 = 10 37 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) = 7.835 | 7.835 | 7.835 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4732.2995 0 -4732.2995 3954.248 69 0 -4782.0237 0 -4782.0237 3669.0028 Loop time of 1.50853 on 1 procs for 69 steps with 1426 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4732.29953805226 -4782.02015398925 -4782.02368036757 Force two-norm initial, final = 23.246871 0.14949936 Force max component initial, final = 3.4170424 0.026880077 Final line search alpha, max atom move = 1.0000000 0.026880077 Iterations, force evaluations = 69 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4878 | 1.4878 | 1.4878 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011572 | 0.011572 | 0.011572 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009128 | | | 0.61 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9894.00 ave 9894 max 9894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100128.0 ave 100128 max 100128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100128 Ave neighs/atom = 70.215989 Neighbor list builds = 0 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.843 | 7.843 | 7.843 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -4782.0237 0 -4782.0237 3669.0028 23649.03 78 0 -4782.4181 0 -4782.4181 26.058136 23757.835 Loop time of 0.142731 on 1 procs for 9 steps with 1426 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 = -4782.02368036757 -4782.41809430042 -4782.41812274536 Force two-norm initial, final = 116.99872 0.78414354 Force max component initial, final = 110.90585 0.60470370 Final line search alpha, max atom move = 0.0013006903 0.00078653224 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13195 | 0.13195 | 0.13195 | 0.0 | 92.45 Neigh | 0.0053773 | 0.0053773 | 0.0053773 | 0.0 | 3.77 Comm | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004222 | | | 2.96 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11005.0 ave 11005 max 11005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99476.0 ave 99476 max 99476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99476 Ave neighs/atom = 69.758766 Neighbor list builds = 1 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 = 10 38 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) = 7.475 | 7.475 | 7.475 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4782.4181 0 -4782.4181 26.058136 Loop time of 1.901e-06 on 1 procs for 0 steps with 1426 atoms 0.0% 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 | | 1.901e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11005.0 ave 11005 max 11005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99470.0 ave 99470 max 99470 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 = 99470 Ave neighs/atom = 69.754558 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) = 7.475 | 7.475 | 7.475 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 -4782.4181 -4782.4181 38.135693 154.03526 4.0444089 26.058136 26.058136 40.703178 23.9459 13.52533 2.580211 607.74362 Loop time of 1.983e-06 on 1 procs for 0 steps with 1426 atoms 201.7% 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 | | 1.983e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11005.0 ave 11005 max 11005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99470.0 ave 99470 max 99470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198940.0 ave 198940 max 198940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198940 Ave neighs/atom = 139.50912 Neighbor list builds = 0 Dangerous builds = 0 1426 -4782.41812190713 eV 2.58021103664953 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02