LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) 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 7 Aug 2019 # Lattice spacing in x,y,z = 4.04999 4.04999 4.04999 Created orthogonal box = (0 -46.5349 0) to (32.9023 46.5349 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.97928 6.34512 5.72756 Created 532 atoms create_atoms CPU = 0.000442982 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.97928 6.34512 5.72756 Created 532 atoms create_atoms CPU = 0.000337124 secs 532 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXmGr1Af/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 = 4.1436, bins = 8 23 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/newton bin: standard Deleted 16 atoms, new total = 1048 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 = 4.1436, bins = 8 23 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.302 | 7.302 | 7.302 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3488.6735 0 -3488.6735 2883.6525 51 0 -3513.6642 0 -3513.6642 -2997.2441 Loop time of 0.328042 on 1 procs for 51 steps with 1048 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3488.67350138 -3513.66101679 -3513.66420995 Force two-norm initial, final = 20.4509 0.127421 Force max component initial, final = 3.98163 0.0163979 Final line search alpha, max atom move = 1 0.0163979 Iterations, force evaluations = 51 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32068 | 0.32068 | 0.32068 | 0.0 | 97.76 Neigh | 0.0019929 | 0.0019929 | 0.0019929 | 0.0 | 0.61 Comm | 0.0031288 | 0.0031288 | 0.0031288 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002238 | | | 0.68 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73008 ave 73008 max 73008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73008 Ave neighs/atom = 69.6641 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.302 | 7.302 | 7.302 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -3513.6642 0 -3513.6642 -2997.2441 17539.009 54 0 -3513.706 0 -3513.706 -716.81606 17487.896 Loop time of 0.0278518 on 1 procs for 3 steps with 1048 atoms 107.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3513.66420995 -3513.70584113 -3513.7059743 Force two-norm initial, final = 39.9397 0.132725 Force max component initial, final = 30.3595 0.015194 Final line search alpha, max atom move = 0.000979533 1.4883e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026964 | 0.026964 | 0.026964 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006859 | | | 2.46 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5907 ave 5907 max 5907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73052 ave 73052 max 73052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73052 Ave neighs/atom = 69.7061 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 = 4.1436, bins = 8 23 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/newton 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) = 6.934 | 6.934 | 6.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3513.706 0 -3513.706 -716.81606 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 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 | | 9.537e-07 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5907 ave 5907 max 5907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73080 ave 73080 max 73080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73080 Ave neighs/atom = 69.7328 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) = 6.934 | 6.934 | 6.934 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 -3513.706 -3513.706 32.84466 93.069891 5.72089 -716.81606 -716.81606 0.095823806 -2149.188 -1.355973 2.6626339 584.99881 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1048 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 | | 1.192e-06 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5907 ave 5907 max 5907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73080 ave 73080 max 73080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146160 ave 146160 max 146160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146160 Ave neighs/atom = 139.466 Neighbor list builds = 0 Dangerous builds = 0 1048 -3513.7059736875 eV 2.66263390414053 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00