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 = 3.615 3.615 3.615 Created orthogonal box = (0 -47.962 0) to (29.3684 47.962 8.8549) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33971 5.44982 5.90327 Created 1066 atoms create_atoms CPU = 0.000540018 secs 1066 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33971 5.44982 5.90327 Created 1066 atoms create_atoms CPU = 0.000384092 secs 1066 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX0nkHUg/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 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 43 atoms, new total = 2089 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 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) = 8.576 | 8.576 | 8.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7320.5165 0 -7320.5165 4621.006 53 0 -7381.8656 0 -7381.8656 -12661.57 Loop time of 1.3147 on 1 procs for 53 steps with 2089 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7320.51651572 -7381.85921857 -7381.86561408 Force two-norm initial, final = 49.382 0.267198 Force max component initial, final = 5.28787 0.0658146 Final line search alpha, max atom move = 1 0.0658146 Iterations, force evaluations = 53 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2998 | 1.2998 | 1.2998 | 0.0 | 98.86 Neigh | 0.004868 | 0.004868 | 0.004868 | 0.0 | 0.37 Comm | 0.0055346 | 0.0055346 | 0.0055346 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00453 | | | 0.34 Nlocal: 2089 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8895 ave 8895 max 8895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208333 ave 208333 max 208333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208333 Ave neighs/atom = 99.7286 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.576 | 8.576 | 8.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -7381.8656 0 -7381.8656 -12661.57 24945.444 58 0 -7382.4898 0 -7382.4898 -2824.3531 24766.614 Loop time of 0.121471 on 1 procs for 5 steps with 2089 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7381.86561408 -7382.48860352 -7382.48981417 Force two-norm initial, final = 243.136 0.342131 Force max component initial, final = 181.38 0.0688433 Final line search alpha, max atom move = 0.000190429 1.31097e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11938 | 0.11938 | 0.11938 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001655 | | | 1.36 Nlocal: 2089 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8891 ave 8891 max 8891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208280 ave 208280 max 208280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208280 Ave neighs/atom = 99.7032 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 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) = 8.206 | 8.206 | 8.206 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7382.4898 0 -7382.4898 -2824.3531 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2089 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: 2089 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8935 ave 8935 max 8935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208363 ave 208363 max 208363 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 = 208363 Ave neighs/atom = 99.7429 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) = 8.206 | 8.206 | 8.206 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 -7382.4898 -7382.4898 29.244659 95.923995 8.8286196 -2824.3531 -2824.3531 1.5190428 -8474.1515 -0.42681646 2.3058455 612.63772 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2089 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: 2089 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8935 ave 8935 max 8935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208363 ave 208363 max 208363 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416726 ave 416726 max 416726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416726 Ave neighs/atom = 199.486 Neighbor list builds = 0 Dangerous builds = 0 2089 -7382.43401572459 eV 2.30584546880744 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01