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 -61.5511 0) to (61.5471 61.5511 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.54716 5.54716 4.03208 Created 934 atoms create_atoms CPU = 0.000294924 secs 934 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.54716 5.54716 4.03208 Created 934 atoms create_atoms CPU = 0.000169039 secs 934 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 = 17 33 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 28 atoms, new total = 1840 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 = 17 33 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) = 5.576 | 5.576 | 5.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6137.9291 0 -6137.9291 1016.9859 355 0 -6164.0136 0 -6164.0136 -5222.7936 Loop time of 3.08425 on 1 procs for 355 steps with 1840 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6137.92913566 -6164.01363109 -6164.01363109 Force two-norm initial, final = 30.2997 2.14324e-05 Force max component initial, final = 6.71199 3.47119e-06 Final line search alpha, max atom move = 1 3.47119e-06 Iterations, force evaluations = 355 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0049 | 3.0049 | 3.0049 | 0.0 | 97.43 Neigh | 0.011388 | 0.011388 | 0.011388 | 0.0 | 0.37 Comm | 0.041383 | 0.041383 | 0.041383 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02656 | | | 0.86 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 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: 207808 ave 207808 max 207808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207808 Ave neighs/atom = 112.939 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 : 355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.576 | 5.576 | 5.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 355 0 -6164.0136 0 -6164.0136 -5222.7936 30549.383 1355 0 -6164.2657 0 -6164.2657 -1177.7776 30390.154 Loop time of 8.09516 on 1 procs for 1000 steps with 1840 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6164.01363109 -6164.26567983 -6164.26568031 Force two-norm initial, final = 127.704 0.0535996 Force max component initial, final = 104.346 0.0521223 Final line search alpha, max atom move = 0.0323524 0.00168628 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6535 | 7.6535 | 7.6535 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095804 | 0.095804 | 0.095804 | 0.0 | 1.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3458 | | | 4.27 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9830 ave 9830 max 9830 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: 206064 ave 206064 max 206064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206064 Ave neighs/atom = 111.991 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 = 17 33 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) = 5.705 | 5.705 | 5.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6164.2657 0 -6164.2657 -1177.7776 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9867 ave 9867 max 9867 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: 213828 ave 213828 max 213828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213828 Ave neighs/atom = 116.211 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) = 5.705 | 5.705 | 5.705 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 -6164.2657 -6164.2657 61.310963 123.10219 4.026512 -1177.7776 -1177.7776 -2.7373609 -3530.4205 -0.17487927 2.5709819 1040.678 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9867 ave 9867 max 9867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106914 ave 106914 max 106914 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213828 ave 213828 max 213828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213828 Ave neighs/atom = 116.211 Neighbor list builds = 0 Dangerous builds = 0 1840 -6164.2656803103 eV 2.57098191246925 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11