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 -66.3053 0) to (46.8821 66.3053 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.99732 6.43221 5.72756 Created 1080 atoms create_atoms CPU = 0.000848055 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.99732 6.43221 5.72756 Created 1080 atoms create_atoms CPU = 0.000692844 secs 1080 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXmy5MVT/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 = 12 33 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 32 atoms, new total = 2128 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 = 12 33 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) = 8.065 | 8.065 | 8.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7114.6733 0 -7114.6733 192.21511 60 0 -7138.4487 0 -7138.4487 -3605.35 Loop time of 0.77508 on 1 procs for 60 steps with 2128 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 = -7114.67331337 -7138.4424793 -7138.44874804 Force two-norm initial, final = 17.3471 0.180732 Force max component initial, final = 3.71514 0.0169719 Final line search alpha, max atom move = 1 0.0169719 Iterations, force evaluations = 60 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76052 | 0.76052 | 0.76052 | 0.0 | 98.12 Neigh | 0.0028439 | 0.0028439 | 0.0028439 | 0.0 | 0.37 Comm | 0.0069263 | 0.0069263 | 0.0069263 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004791 | | | 0.62 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9969 ave 9969 max 9969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148264 ave 148264 max 148264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148264 Ave neighs/atom = 69.6729 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.066 | 8.066 | 8.066 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -7138.4487 0 -7138.4487 -3605.35 35608.579 63 0 -7138.565 0 -7138.565 -926.63098 35486.766 Loop time of 0.0559151 on 1 procs for 3 steps with 2128 atoms 107.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7138.44874804 -7138.56478935 -7138.56501956 Force two-norm initial, final = 95.1847 0.179248 Force max component initial, final = 71.352 0.0132051 Final line search alpha, max atom move = 0.000532675 7.03401e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054315 | 0.054315 | 0.054315 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001212 | | | 2.17 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9997 ave 9997 max 9997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148512 ave 148512 max 148512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148512 Ave neighs/atom = 69.7895 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 = 12 33 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) = 7.697 | 7.697 | 7.697 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7138.565 0 -7138.565 -926.63098 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9997 ave 9997 max 9997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148512 ave 148512 max 148512 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 = 148512 Ave neighs/atom = 69.7895 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) = 7.697 | 7.697 | 7.697 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 -7138.565 -7138.565 46.789352 132.61064 5.7192756 -926.63098 -926.63098 0.021653633 -2779.3193 -0.59532789 2.6770684 983.0693 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2128 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 | | 1.907e-06 | | |100.00 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9997 ave 9997 max 9997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148512 ave 148512 max 148512 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297024 ave 297024 max 297024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297024 Ave neighs/atom = 139.579 Neighbor list builds = 0 Dangerous builds = 0 2128 -7138.56501831127 eV 2.67706839370498 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00