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 -34.0659 0) to (11.3542 34.0659 3.1491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.36702 4.36702 3.1491 Created 79 atoms create_atoms CPU = 0.000173092 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.36702 4.36702 3.1491 Created 79 atoms create_atoms CPU = 3.38554e-05 secs 79 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 = 3 17 1 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 = 154 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 = 3 17 1 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) = 6.944 | 6.944 | 6.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1046.8096 0 -1046.8096 -8551.5742 13 0 -1051.3861 0 -1051.3861 -17418.229 Loop time of 0.016597 on 1 procs for 13 steps with 154 atoms 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1046.80963859 -1051.38573415 -1051.38610281 Force two-norm initial, final = 9.46625 0.654933 Force max component initial, final = 4.26367 0.253229 Final line search alpha, max atom move = 0.237963 0.060259 Iterations, force evaluations = 13 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01609 | 0.01609 | 0.01609 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001717 | | | 1.03 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2618 ave 2618 max 2618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12593 ave 12593 max 12593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12593 Ave neighs/atom = 81.7727 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.944 | 6.944 | 6.944 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -1051.3861 0 -1051.3861 -17418.229 2436.0944 17 0 -1051.4409 0 -1051.4409 -4741.5204 2424.9968 Loop time of 0.00580096 on 1 procs for 4 steps with 154 atoms 172.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1051.38610281 -1051.44082118 -1051.4409274 Force two-norm initial, final = 33.3498 1.06603 Force max component initial, final = 27.8537 0.752726 Final line search alpha, max atom move = 0.00319867 0.00240772 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0054038 | 0.0054038 | 0.0054038 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002868 | | | 4.94 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2618 ave 2618 max 2618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11860 ave 11860 max 11860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11860 Ave neighs/atom = 77.013 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 = 3 17 1 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) = 6.575 | 6.575 | 6.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1051.4409 0 -1051.4409 -4741.5204 Loop time of 9.53674e-07 on 1 procs for 0 steps with 154 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2618 ave 2618 max 2618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12133 ave 12133 max 12133 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 = 12133 Ave neighs/atom = 78.7857 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) = 6.575 | 6.575 | 6.575 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 -1051.4409 -1051.4409 11.335953 68.131748 3.1398117 -4741.5204 -4741.5204 -344.65478 -14375.759 495.85311 2.3717395 112.29551 Loop time of 9.53674e-07 on 1 procs for 0 steps with 154 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2618 ave 2618 max 2618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12133 ave 12133 max 12133 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24266 ave 24266 max 24266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24266 Ave neighs/atom = 157.571 Neighbor list builds = 0 Dangerous builds = 0 154 -1051.44092740359 eV 2.37173949773286 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00