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 Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -71.8094 0) to (71.8053 71.8094 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66288 5.66288 4.03299 Created 1270 atoms create_atoms CPU = 0.000334024 secs 1270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66288 5.66288 4.03299 Created 1270 atoms create_atoms CPU = 0.000223875 secs 1270 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 11 21 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 kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2514 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 19.5 | 19.5 | 19.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7255.7969 0 -7255.7969 1701.1736 544 0 -7326.4422 0 -7326.4422 -5127.2271 Loop time of 34.7217 on 1 procs for 544 steps with 2514 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 = -7255.79691788 -7326.44219841 -7326.44219841 Force two-norm initial, final = 39.5825 2.32386e-06 Force max component initial, final = 6.22367 2.86642e-07 Final line search alpha, max atom move = 1 2.86642e-07 Iterations, force evaluations = 544 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.473 | 34.473 | 34.473 | 0.0 | 99.28 Neigh | 0.048698 | 0.048698 | 0.048698 | 0.0 | 0.14 Comm | 0.14965 | 0.14965 | 0.14965 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05031 | | | 0.14 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30566 ave 30566 max 30566 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: 1.67075e+06 ave 1.67075e+06 max 1.67075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670752 Ave neighs/atom = 664.579 Neighbor list builds = 2 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 : 544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.5 | 19.5 | 19.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 544 0 -7326.4422 0 -7326.4422 -5127.2271 41590.544 1544 0 -7326.583 0 -7326.583 -2486.1303 41440.547 Loop time of 66.9639 on 1 procs for 1000 steps with 2514 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 = -7326.44219841 -7326.58299163 -7326.58299165 Force two-norm initial, final = 107.64 0.00646698 Force max component initial, final = 78.3916 0.0032895 Final line search alpha, max atom move = 0.127898 0.000420721 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.975 | 65.975 | 65.975 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27029 | 0.27029 | 0.27029 | 0.0 | 0.40 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7182 | | | 1.07 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30614 ave 30614 max 30614 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: 1.66675e+06 ave 1.66675e+06 max 1.66675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666748 Ave neighs/atom = 662.986 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 11 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 18.01 | 18.01 | 18.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7326.583 0 -7326.583 -2486.1303 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30614 ave 30614 max 30614 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: 1.67076e+06 ave 1.67076e+06 max 1.67076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670756 Ave neighs/atom = 664.581 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.01 | 18.01 | 18.01 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 -7326.583 -7326.583 71.756929 143.6187 4.0211534 -2486.1303 -2486.1303 0.1253993 -7458.3894 -0.12680574 2.5482366 509.68645 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30614 ave 30614 max 30614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 835378 ave 835378 max 835378 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67076e+06 ave 1.67076e+06 max 1.67076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670756 Ave neighs/atom = 664.581 Neighbor list builds = 0 Dangerous builds = 0 2514 -7326.58299164818 eV 2.54823657505594 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:42