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 = 4.047 4.047 4.047 Created orthogonal box = (0 -66.9938 0) to (66.9898 66.9938 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37874 5.37874 4.047 Created 1098 atoms create_atoms CPU = 0.000422001 secs 1098 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37874 5.37874 4.047 Created 1098 atoms create_atoms CPU = 0.000291109 secs 1098 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 19 38 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 28 atoms, new total = 2168 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 19 38 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 14.89 | 14.89 | 14.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7234.1525 0 -7234.1525 524.71261 277 0 -7265.4084 0 -7265.4084 -5245.9073 Loop time of 23.4375 on 1 procs for 277 steps with 2168 atoms 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7234.15254699 -7265.40842258 -7265.40842258 Force two-norm initial, final = 26.251 1.53438e-05 Force max component initial, final = 6.10463 2.58479e-06 Final line search alpha, max atom move = 1 2.58479e-06 Iterations, force evaluations = 277 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.347 | 23.347 | 23.347 | 0.0 | 99.61 Neigh | 0.006464 | 0.006464 | 0.006464 | 0.0 | 0.03 Comm | 0.035925 | 0.035925 | 0.035925 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04851 | | | 0.21 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10883 ave 10883 max 10883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92442 ave 92442 max 92442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184884 ave 184884 max 184884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184884 Ave neighs/atom = 85.2786 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 : 277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.92 | 14.92 | 14.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 277 0 -7265.4084 0 -7265.4084 -5245.9073 36325.054 1277 0 -7265.7127 0 -7265.7127 -969.0954 36123.418 Loop time of 83.5117 on 1 procs for 1000 steps with 2168 atoms 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7265.40842258 -7265.71265504 -7265.71265504 Force two-norm initial, final = 153.853 0.00181674 Force max component initial, final = 112.267 0.00113583 Final line search alpha, max atom move = 1 0.00113583 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.838 | 82.838 | 82.838 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13307 | 0.13307 | 0.13307 | 0.0 | 0.16 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5409 | | | 0.65 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12327 ave 12327 max 12327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92628 ave 92628 max 92628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185256 ave 185256 max 185256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185256 Ave neighs/atom = 85.4502 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 19 38 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.8 | 13.8 | 13.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7265.7127 0 -7265.7127 -969.0954 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12337 ave 12337 max 12337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92684 ave 92684 max 92684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185368 ave 185368 max 185368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185368 Ave neighs/atom = 85.5018 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) = 13.8 | 13.8 | 13.8 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 -7265.7127 -7265.7127 66.818487 133.98762 4.0348512 -969.0954 -969.0954 0.050248478 -2907.3864 0.049915739 2.4188515 1121.8935 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12337 ave 12337 max 12337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92684 ave 92684 max 92684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185368 ave 185368 max 185368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185368 Ave neighs/atom = 85.5018 Neighbor list builds = 0 Dangerous builds = 0 2168 -7265.71265504113 eV 2.41885151798971 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:47