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 = 0.000542164 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 = 0.000396013 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 -9646.758 0 -9646.758 3508.3356 372 0 -9702.3844 0 -9702.3844 -4901.0696 Loop time of 21.294 on 1 procs for 372 steps with 2892 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 = -9646.75799892 -9702.38436058 -9702.38436058 Force two-norm initial, final = 61.2092 3.47302e-05 Force max component initial, final = 11.3557 4.16823e-06 Final line search alpha, max atom move = 1 4.16823e-06 Iterations, force evaluations = 372 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.182 | 21.182 | 21.182 | 0.0 | 99.48 Neigh | 0.008213 | 0.008213 | 0.008213 | 0.0 | 0.04 Comm | 0.05983 | 0.05983 | 0.05983 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04348 | | | 0.20 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: 113644 ave 113644 max 113644 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227288 ave 227288 max 227288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227288 Ave neighs/atom = 78.592 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 : 372 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 372 0 -9702.3844 0 -9702.3844 -4901.0696 48496.49 1372 0 -9702.5999 0 -9702.5999 -2040.9605 48312.26 Loop time of 60.6294 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 = -9702.38436058 -9702.59988766 -9702.59988767 Force two-norm initial, final = 140.47 0.0127795 Force max component initial, final = 117.428 0.012299 Final line search alpha, max atom move = 0.877737 0.0107953 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.946 | 59.946 | 59.946 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14536 | 0.14536 | 0.14536 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5379 | | | 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 -9702.5999 0 -9702.5999 -2040.9605 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: 115030 ave 115030 max 115030 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230060 ave 230060 max 230060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230060 Ave neighs/atom = 79.5505 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 -9702.5999 -9702.5999 77.342182 154.75834 4.036332 -2040.9605 -2040.9605 -0.40769602 -6122.4291 -0.044872249 2.5900187 293.1409 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |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: 115030 ave 115030 max 115030 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230060 ave 230060 max 230060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230060 Ave neighs/atom = 79.5505 Neighbor list builds = 0 Dangerous builds = 0 2892 -9702.59988766851 eV 2.59001865647626 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:22