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 = 4.05 4.05 4.05 Created orthogonal box = (0 -56.9926 0) to (13.4323 56.9926 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1056 6.9077 5.72757 Created 266 atoms create_atoms CPU = 0.000342846 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1056 6.9077 5.72757 Created 266 atoms create_atoms CPU = 0.000231981 secs 266 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 = 4 30 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 10 atoms, new total = 522 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 = 4 30 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) = 4.527 | 4.527 | 4.527 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1747.6635 0 -1747.6635 -393.42034 34 0 -1751.7221 0 -1751.7221 -3671.7404 Loop time of 0.0908201 on 1 procs for 34 steps with 522 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1747.66347515 -1751.7205901 -1751.72208685 Force two-norm initial, final = 7.99076 0.0809861 Force max component initial, final = 3.44471 0.0185645 Final line search alpha, max atom move = 1 0.0185645 Iterations, force evaluations = 34 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086479 | 0.086479 | 0.086479 | 0.0 | 95.22 Neigh | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 2.16 Comm | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008225 | | | 0.91 Nlocal: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3993 ave 3993 max 3993 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: 67684 ave 67684 max 67684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67684 Ave neighs/atom = 129.663 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -1751.7221 0 -1751.7221 -3671.7404 8769.4001 37 0 -1751.765 0 -1751.765 -377.66093 8732.6649 Loop time of 0.00536895 on 1 procs for 3 steps with 522 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1751.72208685 -1751.7648189 -1751.76499769 Force two-norm initial, final = 28.8967 0.337133 Force max component initial, final = 20.6497 0.275305 Final line search alpha, max atom move = 0.000637866 0.000175608 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0050077 | 0.0050077 | 0.0050077 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002694 | | | 5.02 Nlocal: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3993 ave 3993 max 3993 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: 67876 ave 67876 max 67876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67876 Ave neighs/atom = 130.031 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 4 30 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) = 4.665 | 4.665 | 4.665 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1751.765 0 -1751.765 -377.66093 Loop time of 9.53674e-07 on 1 procs for 0 steps with 522 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: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3993 ave 3993 max 3993 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: 68060 ave 68060 max 68060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68060 Ave neighs/atom = 130.383 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) = 4.665 | 4.665 | 4.665 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 -1751.765 -1751.765 13.403235 113.9852 5.7159532 -377.66093 -377.66093 -30.703038 -1152.6874 50.407642 2.5871362 367.77394 Loop time of 1.19209e-06 on 1 procs for 0 steps with 522 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 | | 1.192e-06 | | |100.00 Nlocal: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3993 ave 3993 max 3993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34030 ave 34030 max 34030 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68060 ave 68060 max 68060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68060 Ave neighs/atom = 130.383 Neighbor list builds = 0 Dangerous builds = 0 522 -1751.76499769214 eV 2.58713623885294 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00