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 -40.504 0) to (4.04999 40.504 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04999 4.04999 4.04999 Created 42 atoms create_atoms CPU = 0.000130892 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04999 4.04999 4.04999 Created 42 atoms create_atoms CPU = 1.40667e-05 secs 42 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJ6yGuk/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 = 1 20 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/newton bin: standard Deleted 4 atoms, new total = 80 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 = 1 20 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.986 | 6.986 | 6.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -268.79982 0 -268.79982 -78.483738 1 0 -268.79993 0 -268.79993 -78.644828 Loop time of 0.000770092 on 1 procs for 1 steps with 80 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -268.799824952 -268.799824952 -268.799933966 Force two-norm initial, final = 0.0391776 0.0134111 Force max component initial, final = 0.0195778 0.00669613 Final line search alpha, max atom move = 1 0.00669613 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 4.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.669e-05 | | | 2.17 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5600 Ave neighs/atom = 70 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.986 | 6.986 | 6.986 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -268.79993 0 -268.79993 -78.644828 1328.73 2 0 -268.79994 0 -268.79994 -21.687353 1328.6339 Loop time of 0.00091815 on 1 procs for 1 steps with 80 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -268.799933966 -268.799933966 -268.799935872 Force two-norm initial, final = 0.0730926 0.0135709 Force max component initial, final = 0.0508068 0.00667382 Final line search alpha, max atom move = 0.0196824 0.000131357 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.463e-05 | | | 8.13 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5600 Ave neighs/atom = 70 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 = 1 20 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/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) = 6.617 | 6.617 | 6.617 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -268.79994 0 -268.79994 -21.687353 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5600 ave 5600 max 5600 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 = 5600 Ave neighs/atom = 70 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) = 6.617 | 6.617 | 6.617 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 -268.79994 -268.79994 4.0498481 81.007992 4.0498481 -21.687353 -21.687353 1.9966369 -69.055334 1.9966369 2.863675 0.00011120856 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11200 ave 11200 max 11200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11200 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 80 -268.799935825056 eV 2.86367502433383 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00