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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -69.7091 0) to (34.8525 69.7091 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65176 5.65176 4.05153 Created 594 atoms create_atoms CPU = 0.000234842 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65176 5.65176 4.05153 Created 594 atoms create_atoms CPU = 0.000123978 secs 594 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 9 36 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1176 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 9 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.051 | 5.051 | 5.051 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3915.0444 0 -3915.0444 8356.9166 44 0 -3942.0166 0 -3942.0166 -641.87203 Loop time of 0.292792 on 1 procs for 44 steps with 1176 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3915.04440515 -3942.01330314 -3942.01664266 Force two-norm initial, final = 50.9502 0.21838 Force max component initial, final = 16.6555 0.0668181 Final line search alpha, max atom move = 1 0.0668181 Iterations, force evaluations = 44 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28208 | 0.28208 | 0.28208 | 0.0 | 96.34 Neigh | 0.004338 | 0.004338 | 0.004338 | 0.0 | 1.48 Comm | 0.0039949 | 0.0039949 | 0.0039949 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002379 | | | 0.81 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8324 ave 8324 max 8324 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: 156416 ave 156416 max 156416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156416 Ave neighs/atom = 133.007 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.051 | 5.051 | 5.051 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -3942.0166 0 -3942.0166 -641.87203 19686.701 45 0 -3942.0187 0 -3942.0187 -135.2515 19676.559 Loop time of 0.012774 on 1 procs for 1 steps with 1176 atoms 156.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3942.01664266 -3942.01664266 -3942.01870525 Force two-norm initial, final = 11.117 0.28429 Force max component initial, final = 9.0577 0.133384 Final line search alpha, max atom move = 0.000110403 1.47261e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012257 | 0.012257 | 0.012257 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003772 | | | 2.95 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8324 ave 8324 max 8324 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: 156404 ave 156404 max 156404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156404 Ave neighs/atom = 132.997 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 9 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.189 | 5.189 | 5.189 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3942.0187 0 -3942.0187 -135.2515 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8324 ave 8324 max 8324 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: 156416 ave 156416 max 156416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156416 Ave neighs/atom = 133.007 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.189 | 5.189 | 5.189 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 -3942.0187 -3942.0187 34.842054 139.41829 4.0506588 -135.2515 -135.2515 -10.857639 -405.04658 10.149723 2.6268951 406.55468 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8324 ave 8324 max 8324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78208 ave 78208 max 78208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156416 ave 156416 max 156416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156416 Ave neighs/atom = 133.007 Neighbor list builds = 0 Dangerous builds = 0 1176 -3942.01870524073 eV 2.62689513147568 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00