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 = 3.1472 3.1472 3.1472 Created orthogonal box = (0 -36.7055 0) to (18.3512 36.7055 3.1472) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.31792 4.31792 3.1472 Created 138 atoms create_atoms CPU = 0.000195026 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.31792 4.31792 3.1472 Created 138 atoms create_atoms CPU = 5.31673e-05 secs 138 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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 6 24 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 6.2447 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 272 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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2447 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) = 4.4 | 4.4 | 4.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1793.5036 0 -1793.5036 76367.837 28 0 -1840.9594 0 -1840.9594 9055.3834 Loop time of 0.0259089 on 1 procs for 28 steps with 272 atoms 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1793.50361979 -1840.95766106 -1840.95944548 Force two-norm initial, final = 104.085 0.185965 Force max component initial, final = 36.0774 0.0296672 Final line search alpha, max atom move = 1 0.0296672 Iterations, force evaluations = 28 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024869 | 0.024869 | 0.024869 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003808 | | | 1.47 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 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: 15880 ave 15880 max 15880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15880 Ave neighs/atom = 58.3824 Neighbor list builds = 0 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.4 | 4.4 | 4.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -1840.9594 0 -1840.9594 9055.3834 4239.837 29 0 -1840.9605 0 -1840.9605 8489.8081 4240.6484 Loop time of 0.00169015 on 1 procs for 1 steps with 272 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1840.95944548 -1840.95944548 -1840.96046995 Force two-norm initial, final = 4.29968 1.37248 Force max component initial, final = 3.77459 1.18764 Final line search alpha, max atom move = 0.000264929 0.000314639 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001555 | 0.001555 | 0.001555 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 2.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.727e-05 | | | 5.76 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15944 ave 15944 max 15944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15944 Ave neighs/atom = 58.6176 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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2447 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) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1840.9605 0 -1840.9605 8489.8081 Loop time of 1.19209e-06 on 1 procs for 0 steps with 272 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 | | 1.192e-06 | | |100.00 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 15944 ave 15944 max 15944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15944 Ave neighs/atom = 58.6176 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) = 4.538 | 4.538 | 4.538 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 -1840.9605 -1840.9605 18.346992 73.410981 3.1485193 8489.8081 8489.8081 -448.60342 26168.267 -250.2391 2.568237 203.89465 Loop time of 9.53674e-07 on 1 procs for 0 steps with 272 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7972 ave 7972 max 7972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15944 ave 15944 max 15944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15944 Ave neighs/atom = 58.6176 Neighbor list builds = 0 Dangerous builds = 0 272 -1840.96046994695 eV 2.5682370336558 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42