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 -45.2844 0) to (22.1827 45.2844 9.92042) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9154 5.43364 6.61361 Created 612 atoms create_atoms CPU = 0.000229836 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9154 5.43364 6.61361 Created 612 atoms create_atoms CPU = 0.000132084 secs 612 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXS5NPQZ/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 = 6 22 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 48 atoms, new total = 1176 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 = 6 22 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) = 7.373 | 7.373 | 7.373 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3928.0916 0 -3928.0916 -4840.9474 28 0 -3936.6882 0 -3936.6882 -9337.8461 Loop time of 0.234459 on 1 procs for 28 steps with 1176 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3928.09160462 -3936.68581656 -3936.68819537 Force two-norm initial, final = 2.92461 0.0885354 Force max component initial, final = 0.324277 0.005294 Final line search alpha, max atom move = 1 0.005294 Iterations, force evaluations = 28 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23133 | 0.23133 | 0.23133 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016987 | 0.0016987 | 0.0016987 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001426 | | | 0.61 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507 ave 5507 max 5507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80808 ave 80808 max 80808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80808 Ave neighs/atom = 68.7143 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.373 | 7.373 | 7.373 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -3936.6882 0 -3936.6882 -9337.8461 19930.74 35 0 -3937.2884 0 -3937.2884 -1224.7396 19722.264 Loop time of 0.0468991 on 1 procs for 7 steps with 1176 atoms 106.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3936.68819537 -3937.2882004 -3937.28843381 Force two-norm initial, final = 160.858 0.216329 Force max component initial, final = 116.733 0.030715 Final line search alpha, max atom move = 0.000704747 2.16463e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045319 | 0.045319 | 0.045319 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001279 | | | 2.73 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5321 ave 5321 max 5321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81600 ave 81600 max 81600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81600 Ave neighs/atom = 69.3878 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 = 6 22 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) = 7.003 | 7.003 | 7.003 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3937.2884 0 -3937.2884 -1224.7396 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5349 ave 5349 max 5349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81624 ave 81624 max 81624 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 = 81624 Ave neighs/atom = 69.4082 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) = 7.003 | 7.003 | 7.003 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 -3937.2884 -3937.2884 22.055704 90.568732 9.8731915 -1224.7396 -1224.7396 0.96452046 -3673.1223 -2.0609896 2.6152941 1194.0482 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5349 ave 5349 max 5349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81624 ave 81624 max 81624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163248 ave 163248 max 163248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163248 Ave neighs/atom = 138.816 Neighbor list builds = 0 Dangerous builds = 0 1176 -3937.28843311699 eV 2.61529407434391 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00