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_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.1491 3.1491 3.1491 Created orthogonal box = (0 -41.183 0) to (19.4124 41.183 4.4535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.08681 5.05717 4.4535 Created 230 atoms create_atoms CPU = 0.000274897 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.08681 5.05717 4.4535 Created 230 atoms create_atoms CPU = 0.000141144 secs 230 atoms in group lower Displacing atoms ... 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 5 21 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 8 atoms, new total = 452 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 5 21 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) = 7.082 | 7.082 | 7.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3077.7764 0 -3077.7764 -4176.6922 17 0 -3088.7877 0 -3088.7877 -9093.3748 Loop time of 0.0598052 on 1 procs for 17 steps with 452 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3077.77637031 -3088.78532976 -3088.78769678 Force two-norm initial, final = 16.6683 0.152479 Force max component initial, final = 5.5991 0.0292257 Final line search alpha, max atom move = 1 0.0292257 Iterations, force evaluations = 17 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058671 | 0.058671 | 0.058671 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004067 | | | 0.68 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37208 ave 37208 max 37208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37208 Ave neighs/atom = 82.3186 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.082 | 7.082 | 7.082 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -3088.7877 0 -3088.7877 -9093.3748 7120.7777 19 0 -3088.8018 0 -3088.8018 -5317.9631 7111.5825 Loop time of 0.00715089 on 1 procs for 2 steps with 452 atoms 139.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3088.78769678 -3088.80152508 -3088.80175586 Force two-norm initial, final = 28.8863 0.165127 Force max component initial, final = 24.286 0.0285788 Final line search alpha, max atom move = 0.000474535 1.35616e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0068388 | 0.0068388 | 0.0068388 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002215 | | | 3.10 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4069 ave 4069 max 4069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35256 ave 35256 max 35256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35256 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 5 21 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) = 6.714 | 6.714 | 6.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3088.8018 0 -3088.8018 -5317.9631 Loop time of 9.53674e-07 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35552 ave 35552 max 35552 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 = 35552 Ave neighs/atom = 78.6549 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) = 6.714 | 6.714 | 6.714 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 -3088.8018 -3088.8018 19.394685 82.365951 4.4518016 -5317.9631 -5317.9631 -2.7387907 -15947.023 -4.1275027 2.3951067 332.36802 Loop time of 9.53674e-07 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35552 ave 35552 max 35552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71104 ave 71104 max 71104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71104 Ave neighs/atom = 157.31 Neighbor list builds = 0 Dangerous builds = 0 452 -3088.80175585848 eV 2.39510665419819 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00