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 -47.9242 0) to (58.69 47.9242 9.92042) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.70743 6.16117 6.61361 Created 1684 atoms create_atoms CPU = 0.000557899 secs 1684 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.70743 6.16117 6.61361 Created 1684 atoms create_atoms CPU = 0.000433922 secs 1684 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXoFcthc/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 = 15 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/newton bin: standard Deleted 56 atoms, new total = 3312 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 = 15 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.758 | 8.758 | 8.758 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11079.254 0 -11079.254 -3600.9791 27 0 -11094.396 0 -11094.396 -7710.6633 Loop time of 0.399127 on 1 procs for 27 steps with 3312 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11079.2542252 -11094.3865765 -11094.3961106 Force two-norm initial, final = 9.23607 0.218212 Force max component initial, final = 2.56722 0.0354523 Final line search alpha, max atom move = 0.908464 0.0322071 Iterations, force evaluations = 27 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38937 | 0.38937 | 0.38937 | 0.0 | 97.56 Neigh | 0.0047309 | 0.0047309 | 0.0047309 | 0.0 | 1.19 Comm | 0.0023205 | 0.0023205 | 0.0023205 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002702 | | | 0.68 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10317 ave 10317 max 10317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230272 ave 230272 max 230272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230272 Ave neighs/atom = 69.5266 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.758 | 8.758 | 8.758 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -11094.396 0 -11094.396 -7710.6633 55805.798 32 0 -11095.361 0 -11095.361 -1547.3157 55361.436 Loop time of 0.0777259 on 1 procs for 5 steps with 3312 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11094.3961106 -11095.3497145 -11095.3607641 Force two-norm initial, final = 340.211 9.21189 Force max component initial, final = 258.895 8.57465 Final line search alpha, max atom move = 3.07871e-05 0.000263989 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076013 | 0.076013 | 0.076013 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00136 | | | 1.75 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10359 ave 10359 max 10359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230920 ave 230920 max 230920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230920 Ave neighs/atom = 69.7222 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 = 15 24 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/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) = 8.389 | 8.389 | 8.389 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11095.361 0 -11095.361 -1547.3157 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3312 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 | | 2.146e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10391 ave 10391 max 10391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231062 ave 231062 max 231062 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 = 231062 Ave neighs/atom = 69.7651 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) = 8.389 | 8.389 | 8.389 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 -11095.361 -11095.361 58.491186 95.848465 9.8748786 -1547.3157 -1547.3157 247.31223 -4792.5932 -96.666243 2.6764999 2002.829 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10391 ave 10391 max 10391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231062 ave 231062 max 231062 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462124 ave 462124 max 462124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462124 Ave neighs/atom = 139.53 Neighbor list builds = 0 Dangerous builds = 0 3312 -11095.3607621574 eV 2.67649992124 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00