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 -76.0983 0) to (38.0471 76.0983 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55745 5.55745 4.03299 Created 714 atoms create_atoms CPU = 0.000259876 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55745 5.55745 4.03299 Created 714 atoms create_atoms CPU = 0.000150919 secs 714 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 = 6 23 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 16 atoms, new total = 1412 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 = 6 23 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) = 12.27 | 12.27 | 12.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4072.6642 0 -4072.6642 1755.1724 1132 0 -4110.5539 0 -4110.5539 -4375.1977 Loop time of 42.0025 on 1 procs for 1132 steps with 1412 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 = -4072.66422685 -4110.55386662 -4110.55386662 Force two-norm initial, final = 29.405 3.47307e-05 Force max component initial, final = 6.63346 3.96685e-06 Final line search alpha, max atom move = 1 3.96685e-06 Iterations, force evaluations = 1132 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.651 | 41.651 | 41.651 | 0.0 | 99.16 Neigh | 0.060356 | 0.060356 | 0.060356 | 0.0 | 0.14 Comm | 0.22426 | 0.22426 | 0.22426 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06651 | | | 0.16 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21516 ave 21516 max 21516 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: 938616 ave 938616 max 938616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938616 Ave neighs/atom = 664.742 Neighbor list builds = 4 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 : 1132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.27 | 12.27 | 12.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1132 0 -4110.5539 0 -4110.5539 -4375.1977 23353.607 2132 0 -4110.6479 0 -4110.6479 -1774.1771 23270.411 Loop time of 39.3208 on 1 procs for 1000 steps with 1412 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 = -4110.55386662 -4110.64791044 -4110.64791771 Force two-norm initial, final = 66.9754 0.421664 Force max component initial, final = 56.2662 0.406826 Final line search alpha, max atom move = 0.0103272 0.00420137 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.62 | 38.62 | 38.62 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19444 | 0.19444 | 0.19444 | 0.0 | 0.49 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5066 | | | 1.29 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21580 ave 21580 max 21580 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: 940168 ave 940168 max 940168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940168 Ave neighs/atom = 665.841 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 = 6 23 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) = 11.78 | 11.78 | 11.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4110.6479 0 -4110.6479 -1774.1771 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21548 ave 21548 max 21548 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: 941000 ave 941000 max 941000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941000 Ave neighs/atom = 666.431 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) = 11.78 | 11.78 | 11.78 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 -4110.6479 -4110.6479 37.932061 152.19662 4.0308126 -1774.1771 -1774.1771 7.0286954 -5357.555 27.994984 2.5281445 471.18134 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21548 ave 21548 max 21548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 470500 ave 470500 max 470500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941000 ave 941000 max 941000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941000 Ave neighs/atom = 666.431 Neighbor list builds = 0 Dangerous builds = 0 1412 -4110.64791770937 eV 2.52814450443396 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:21