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_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -49.6062 0) to (5.72756 49.6062 7.0148) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72756 6.61362 7.0148 Created 122 atoms create_atoms CPU = 0.00020504 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72756 6.61362 7.0148 Created 122 atoms create_atoms CPU = 9.60827e-05 secs 122 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLXYPga/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLXYPga/AlSiMgCuFe.meam with DATE: 2012-06-29 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 2 29 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 4 atoms, new total = 240 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 2 29 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -804.71949 0 -804.71949 -62.733187 1 0 -804.71983 0 -804.71983 -63.018782 Loop time of 0.00987315 on 1 procs for 1 steps with 240 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -804.719491039 -804.719491039 -804.719829027 Force two-norm initial, final = 0.0824876 0.0288324 Force max component initial, final = 0.0253404 0.00874933 Final line search alpha, max atom move = 1 0.00874933 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0097749 | 0.0097749 | 0.0097749 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.221e-05 | | | 0.53 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2433 ave 2433 max 2433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18720 ave 18720 max 18720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18720 Ave neighs/atom = 78 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -804.71983 0 -804.71983 -63.018782 3986.1305 2 0 -804.71983 0 -804.71983 -18.940116 3985.9036 Loop time of 0.00992203 on 1 procs for 1 steps with 240 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -804.719829027 -804.719829027 -804.719832549 Force two-norm initial, final = 0.171736 0.0291351 Force max component initial, final = 0.120894 0.0087354 Final line search alpha, max atom move = 0.00827171 7.22567e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0097909 | 0.0097909 | 0.0097909 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.584e-05 | | | 0.97 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2433 ave 2433 max 2433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18720 ave 18720 max 18720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18720 Ave neighs/atom = 78 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 2 29 3 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) 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) = 9.59 | 9.59 | 9.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -804.71983 0 -804.71983 -18.940116 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2433 ave 2433 max 2433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18720 ave 18720 max 18720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18720 Ave neighs/atom = 78 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) = 9.59 | 9.59 | 9.59 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 -804.71983 -804.71983 5.7273991 99.212414 7.0146067 -18.940116 -18.940116 0.69272233 -59.183738 1.6706683 2.8629361 0.00056039416 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2433 ave 2433 max 2433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18720 ave 18720 max 18720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18720 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 240 -804.719832548808 eV 2.86293606201086 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00