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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -71.3388 0) to (71.3348 71.3388 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69767 5.69767 4.03208 Created 1254 atoms create_atoms CPU = 0.000452995 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69767 5.69767 4.03208 Created 1254 atoms create_atoms CPU = 0.000316143 secs 1254 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 38 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2476 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 9.969 | 9.969 | 9.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8273.9658 0 -8273.9658 134.23673 272 0 -8305.9009 0 -8305.9009 -6800.5894 Loop time of 3.09572 on 1 procs for 272 steps with 2476 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8273.96578282 -8305.90085379 -8305.90085379 Force two-norm initial, final = 26.9023 6.0075e-06 Force max component initial, final = 4.61991 9.89651e-07 Final line search alpha, max atom move = 1 9.89651e-07 Iterations, force evaluations = 272 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0208 | 3.0208 | 3.0208 | 0.0 | 97.58 Neigh | 0.008152 | 0.008152 | 0.008152 | 0.0 | 0.26 Comm | 0.04002 | 0.04002 | 0.04002 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0267 | | | 0.86 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13978 ave 13978 max 13978 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: 281460 ave 281460 max 281460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281460 Ave neighs/atom = 113.675 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 : 272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.969 | 9.969 | 9.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 272 0 -8305.9009 0 -8305.9009 -6800.5894 41038.073 1272 0 -8306.2057 0 -8306.2057 -2737.617 40828.197 Loop time of 11.944 on 1 procs for 1000 steps with 2476 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 = -8305.90085379 -8306.20572838 -8306.20572844 Force two-norm initial, final = 168.084 0.0375667 Force max component initial, final = 121.441 0.0369131 Final line search alpha, max atom move = 0.17338 0.00639999 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.271 | 11.271 | 11.271 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14636 | 0.14636 | 0.14636 | 0.0 | 1.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5267 | | | 4.41 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13902 ave 13902 max 13902 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: 267144 ave 267144 max 267144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267144 Ave neighs/atom = 107.893 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 9.099 | 9.099 | 9.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8306.2057 0 -8306.2057 -2737.617 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13927 ave 13927 max 13927 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: 282748 ave 282748 max 282748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282748 Ave neighs/atom = 114.195 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) = 9.099 | 9.099 | 9.099 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 -8306.2057 -8306.2057 71.160764 142.67769 4.0212728 -2737.617 -2737.617 -1.4450047 -8211.5558 0.14978194 2.6133879 250.81239 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2476 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 | | 2.146e-06 | | |100.00 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13927 ave 13927 max 13927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141374 ave 141374 max 141374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282748 ave 282748 max 282748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282748 Ave neighs/atom = 114.195 Neighbor list builds = 0 Dangerous builds = 0 2476 -8306.20572844212 eV 2.61338791537614 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15