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 = 4.05 4.05 4.05 Created orthogonal box = (0 -77.3792 0) to (77.3751 77.3792 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72364 5.72364 4.05 Created 1462 atoms create_atoms CPU = 0.000529051 secs 1462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72364 5.72364 4.05 Created 1462 atoms create_atoms CPU = 0.000407934 secs 1462 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 ghost atom cutoff = 7 binsize = 3.5, bins = 23 45 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 32 atoms, new total = 2892 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 ghost atom cutoff = 7 binsize = 3.5, bins = 23 45 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) = 25.76 | 25.76 | 25.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9646.7558 0 -9646.7558 3507.2465 378 0 -9702.3855 0 -9702.3855 -4901.214 Loop time of 20.4302 on 1 procs for 378 steps with 2892 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 = -9646.75580927 -9702.38549646 -9702.38549646 Force two-norm initial, final = 61.2084 2.3121e-05 Force max component initial, final = 11.3552 3.11788e-06 Final line search alpha, max atom move = 1 3.11788e-06 Iterations, force evaluations = 378 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.323 | 20.323 | 20.323 | 0.0 | 99.48 Neigh | 0.0060151 | 0.0060151 | 0.0060151 | 0.0 | 0.03 Comm | 0.058783 | 0.058783 | 0.058783 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04231 | | | 0.21 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13705 ave 13705 max 13705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113640 ave 113640 max 113640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227280 ave 227280 max 227280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227280 Ave neighs/atom = 78.5892 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 : 378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 25.8 | 25.8 | 25.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 378 0 -9702.3855 0 -9702.3855 -4901.214 48496.49 1378 0 -9702.601 0 -9702.601 -2040.783 48312.234 Loop time of 60.0491 on 1 procs for 1000 steps with 2892 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 = -9702.38549646 -9702.60103166 -9702.60103167 Force two-norm initial, final = 140.475 0.00543426 Force max component initial, final = 117.43 0.0046515 Final line search alpha, max atom move = 0.135027 0.00062808 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.372 | 59.372 | 59.372 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14371 | 0.14371 | 0.14371 | 0.0 | 0.24 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5329 | | | 0.89 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13680 ave 13680 max 13680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114044 ave 114044 max 114044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228088 ave 228088 max 228088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228088 Ave neighs/atom = 78.8686 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 ghost atom cutoff = 7 binsize = 3.5, bins = 23 45 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) = 23.57 | 23.57 | 23.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9702.601 0 -9702.601 -2040.783 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2892 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 | | 2.146e-06 | | |100.00 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13732 ave 13732 max 13732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115038 ave 115038 max 115038 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230076 ave 230076 max 230076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230076 Ave neighs/atom = 79.556 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) = 23.57 | 23.57 | 23.57 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 -9702.601 -9702.601 77.342145 154.75834 4.0363316 -2040.783 -2040.783 0.016344614 -6122.5191 0.15373705 2.5901259 293.23463 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2892 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 | | 1.907e-06 | | |100.00 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13732 ave 13732 max 13732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115038 ave 115038 max 115038 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230076 ave 230076 max 230076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230076 Ave neighs/atom = 79.556 Neighbor list builds = 0 Dangerous builds = 0 2892 -9702.60103166593 eV 2.59012592366733 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:20