LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -60.8889 0) to (60.8849 60.8889 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.31043 4.31043 4.05 Created 906 atoms create_atoms CPU = 0.000221968 secs 906 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.31043 4.31043 4.05 Created 906 atoms create_atoms CPU = 0.000150919 secs 906 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 16 32 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 kim, perpetual attributes: full, newton off, cut 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1784 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 16 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5976.3031 0 -5976.3031 -1842.472 274 0 -5987.7605 0 -5987.7605 -3996.476 Loop time of 2.10099 on 1 procs for 274 steps with 1784 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5976.30308251 -5987.76047562 -5987.76047562 Force two-norm initial, final = 10.555 9.41562e-06 Force max component initial, final = 2.76105 1.94779e-06 Final line search alpha, max atom move = 1 1.94779e-06 Iterations, force evaluations = 274 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0497 | 2.0497 | 2.0497 | 0.0 | 97.56 Neigh | 0.0037599 | 0.0037599 | 0.0037599 | 0.0 | 0.18 Comm | 0.029494 | 0.029494 | 0.029494 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01805 | | | 0.86 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10746 ave 10746 max 10746 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: 230060 ave 230060 max 230060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230060 Ave neighs/atom = 128.957 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 : 274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step Temp E_pair E_mol TotEng Press Volume 274 0 -5987.7605 0 -5987.7605 -3996.476 30028.415 1274 0 -5987.9022 0 -5987.9022 -932.02123 29907.404 Loop time of 8.77142 on 1 procs for 1000 steps with 1784 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5987.76047562 -5987.90217458 -5987.90217535 Force two-norm initial, final = 90.5016 0.154635 Force max component initial, final = 64.5917 0.143759 Final line search alpha, max atom move = 0.0980029 0.0140888 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2679 | 8.2679 | 8.2679 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10954 | 0.10954 | 0.10954 | 0.0 | 1.25 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.394 | | | 4.49 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10716 ave 10716 max 10716 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: 231464 ave 231464 max 231464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231464 Ave neighs/atom = 129.744 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 16 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 pair build: full/bin/atomonly stencil: full/bin/3d 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 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) = 5.702 | 5.702 | 5.702 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5987.9022 0 -5987.9022 -932.02123 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10727 ave 10727 max 10727 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: 232028 ave 232028 max 232028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232028 Ave neighs/atom = 130.061 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.702 | 5.702 | 5.702 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 -5987.9022 -5987.9022 60.757491 121.7778 4.0421344 -932.02123 -932.02123 2.9349602 -2806.6851 7.6863884 2.5894422 1162.7073 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10727 ave 10727 max 10727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232028 ave 232028 max 232028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232028 Ave neighs/atom = 130.061 Neighbor list builds = 0 Dangerous builds = 0 1784 -5987.90217535385 eV 2.58944224720852 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10