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_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.06627 4.06627 4.06627 Created orthogonal box = (0 -45.4663 0) to (9.09245 45.4663 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.45547 5.45547 4.06627 Created 102 atoms create_atoms CPU = 0.000154018 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.45547 5.45547 4.06627 Created 102 atoms create_atoms CPU = 3.91006e-05 secs 102 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhq1zDU/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhq1zDU/AlCu.bop.table with DATE: 2015-07-06 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 3 30 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 4 atoms, new total = 200 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 3 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.403 | 7.403 | 7.403 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -665.50944 0 -665.50944 -5842.9155 42 0 -669.23698 0 -669.23698 -4895.7702 Loop time of 1.14293 on 1 procs for 42 steps with 200 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 = -665.509437089 -669.236554946 -669.236981549 Force two-norm initial, final = 5.1436 0.0473432 Force max component initial, final = 1.67213 0.00778336 Final line search alpha, max atom move = 1 0.00778336 Iterations, force evaluations = 42 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1301 | 1.1301 | 1.1301 | 0.0 | 98.88 Neigh | 0.0098121 | 0.0098121 | 0.0098121 | 0.0 | 0.86 Comm | 0.0023704 | 0.0023704 | 0.0023704 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006084 | | | 0.05 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6555 ave 6555 max 6555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10824 ave 10824 max 10824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10824 Ave neighs/atom = 54.12 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.402 | 7.402 | 7.402 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -669.23698 0 -669.23698 -4895.7702 3361.9964 50 0 -669.29138 0 -669.29138 -1220.8893 3345.1723 Loop time of 0.151304 on 1 procs for 8 steps with 200 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.236981549 -669.291149697 -669.291382377 Force two-norm initial, final = 15.3495 0.085741 Force max component initial, final = 15.2062 0.0402419 Final line search alpha, max atom move = 0.00153318 6.16978e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15034 | 0.15034 | 0.15034 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006733 | | | 0.44 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6555 ave 6555 max 6555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10824 ave 10824 max 10824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10824 Ave neighs/atom = 54.12 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 3 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.909 | 6.909 | 6.909 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -669.29138 0 -669.29138 -1220.8893 Loop time of 9.53674e-07 on 1 procs for 0 steps with 200 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: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6555 ave 6555 max 6555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10840 ave 10840 max 10840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10840 Ave neighs/atom = 54.2 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) = 6.909 | 6.909 | 6.909 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 -669.29138 -669.29138 9.0247173 90.932677 4.0762885 -1220.8893 -1220.8893 17.749877 -3699.7391 19.321409 2.4031612 159.30007 Loop time of 0 on 1 procs for 0 steps with 200 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 | | 0 | | | 0.00 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6555 ave 6555 max 6555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10840 ave 10840 max 10840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10840 Ave neighs/atom = 54.2 Neighbor list builds = 0 Dangerous builds = 0 200 -669.291382376512 eV 2.40316123915991 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01