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 -38.9554 0) to (18.3623 38.9554 4.4535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.40066 5.34638 4.4535 Created 206 atoms create_atoms CPU = 0.000301123 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.40066 5.34638 4.4535 Created 206 atoms create_atoms CPU = 0.000139952 secs 206 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 20 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 4 atoms, new total = 408 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 20 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) = 7.053 | 7.053 | 7.053 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2763.3341 0 -2763.3341 19381.037 16 0 -2789.3123 0 -2789.3123 15307.147 Loop time of 0.070188 on 1 procs for 16 steps with 408 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2763.33409299 -2789.31008541 -2789.31231283 Force two-norm initial, final = 31.4295 0.401986 Force max component initial, final = 8.42973 0.0756263 Final line search alpha, max atom move = 0.0196176 0.00148361 Iterations, force evaluations = 16 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068857 | 0.068857 | 0.068857 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004787 | | | 0.68 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33774 ave 33774 max 33774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33774 Ave neighs/atom = 82.7794 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.053 | 7.053 | 7.053 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -2789.3123 0 -2789.3123 15307.147 6371.25 19 0 -2789.4132 0 -2789.4132 3663.5124 6395.3901 Loop time of 0.00971293 on 1 procs for 3 steps with 408 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2789.31231283 -2789.41281864 -2789.41315622 Force two-norm initial, final = 73.3357 2.9339 Force max component initial, final = 57.0772 1.72131 Final line search alpha, max atom move = 0.000478562 0.000823753 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0092859 | 0.0092859 | 0.0092859 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003214 | | | 3.31 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33036 ave 33036 max 33036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33036 Ave neighs/atom = 80.9706 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 20 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) = 6.684 | 6.684 | 6.684 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2789.4132 0 -2789.4132 3663.5124 Loop time of 1.90735e-06 on 1 procs for 0 steps with 408 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: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32552 ave 32552 max 32552 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 = 32552 Ave neighs/atom = 79.7843 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) = 6.684 | 6.684 | 6.684 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 -2789.4132 -2789.4132 18.402269 77.910731 4.4606526 3663.5124 3663.5124 -432.16289 11789.603 -366.9029 2.3990544 256.36708 Loop time of 9.53674e-07 on 1 procs for 0 steps with 408 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: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32552 ave 32552 max 32552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65104 ave 65104 max 65104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65104 Ave neighs/atom = 159.569 Neighbor list builds = 0 Dangerous builds = 0 408 -2789.4131562242 eV 2.39905441631132 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00