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_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6150001 3.6150001 3.6150001 Created orthogonal box = (0.0000000 -58.736800 0.0000000) to (20.766595 58.736800 5.1123822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6636167 6.2296606 5.1123822 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -58.736800 0.0000000) to (20.766595 58.736800 5.1123822) create_atoms CPU = 0.005 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6636167 6.2296606 5.1123822 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -58.736800 0.0000000) to (20.766595 58.736800 5.1123822) create_atoms CPU = 0.005 seconds 530 atoms in group lower Displacing atoms ... 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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 6 29 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 2 atoms, new total = 1056 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_399364650444_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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 6 29 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) = 7.757 | 7.757 | 7.757 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3511.1955 0 -3511.1955 56992.683 59 0 -3731.3108 0 -3731.3108 2588.2966 Loop time of 3.19432 on 1 procs for 59 steps with 1056 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 = -3511.19548809583 -3731.3070793592 -3731.31076327821 Force two-norm initial, final = 614.60960 0.18691530 Force max component initial, final = 204.12508 0.035199468 Final line search alpha, max atom move = 1.0000000 0.035199468 Iterations, force evaluations = 59 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1466 | 3.1466 | 3.1466 | 0.0 | 98.51 Neigh | 0.010867 | 0.010867 | 0.010867 | 0.0 | 0.34 Comm | 0.020599 | 0.020599 | 0.020599 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01625 | | | 0.51 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7700.00 ave 7700 max 7700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104038.0 ave 104038 max 104038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104038 Ave neighs/atom = 98.520833 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.759 | 7.759 | 7.759 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -3731.3108 0 -3731.3108 2588.2966 12471.793 64 0 -3731.4237 0 -3731.4237 -83.442003 12495.599 Loop time of 0.222456 on 1 procs for 5 steps with 1056 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 = -3731.31076327821 -3731.42345217216 -3731.42366003576 Force two-norm initial, final = 57.070447 1.6199796 Force max component initial, final = 56.004798 1.1312293 Final line search alpha, max atom move = 0.00035811278 0.00040510767 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21697 | 0.21697 | 0.21697 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004225 | | | 1.90 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7554.00 ave 7554 max 7554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104424.0 ave 104424 max 104424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104424 Ave neighs/atom = 98.886364 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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 6 29 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) = 7.390 | 7.390 | 7.390 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3731.4237 0 -3731.4237 -83.442003 Loop time of 6.766e-06 on 1 procs for 0 steps with 1056 atoms 177.4% 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 | | 6.766e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7545.00 ave 7545 max 7545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104316.0 ave 104316 max 104316 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 = 104316 Ave neighs/atom = 98.784091 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) = 7.390 | 7.390 | 7.390 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 -3731.4237 -3731.4237 20.724466 117.92879 5.1127421 -83.442003 -83.442003 -140.87982 -145.60741 36.161231 2.3594612 369.06724 Loop time of 7.788e-06 on 1 procs for 0 steps with 1056 atoms 244.0% 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 | | 7.788e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7545.00 ave 7545 max 7545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104316.0 ave 104316 max 104316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208632.0 ave 208632 max 208632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208632 Ave neighs/atom = 197.56818 Neighbor list builds = 0 Dangerous builds = 0 1056 -3731.42366003576 eV 2.35946120190473 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04