LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-744-g031cef558e-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # script for mgpt t=0 eos in bulk bcc structure units electron atom_style atomic # Atomic volume for MGPT potential in a.u. variable atomic_vol equal 121.6 # Derive lattice constant from volume variable lattice_constant equal (${atomic_vol}*2.0)^(1.0/3.0) variable lattice_constant equal (121.6*2.0)^(1.0/3.0) # Create bcc lattice with 5x5x5 unit cells (250 atoms) lattice bcc ${lattice_constant} lattice bcc 6.24196300283154 Lattice spacing in x,y,z = 6.241963 6.241963 6.241963 region box block 0 5 0 5 0 5 create_box 1 box Created orthogonal box = (0 0 0) to (31.209815 31.209815 31.209815) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 250 atoms using lattice units in orthogonal box = (0 0 0) to (31.209815 31.209815 31.209815) create_atoms CPU = 0.000 seconds # Define potential for use in simulation pair_style mgpt # Set parameters for potential: # parameter files atomic volume #pair_coeff * * parmin potin ${atomic_vol} pair_coeff * * Ta6.8x.mgpt.parmin Ta6.8x.mgpt.potin ${atomic_vol} pair_coeff * * Ta6.8x.mgpt.parmin Ta6.8x.mgpt.potin 121.6 Reading potential file Ta6.8x.mgpt.potin with DATE: 2015-07-30 # Create velocities at 0 K velocity all create 0.0 87287 # Set neighbor list parameters neighbor 0.1 bin neigh_modify every 1 delay 0 check yes # Set up microcanonical integrator fix 1 all nve # Dump coordinates to file every 50 timesteps #dump id all atom 50 dump.bcc0 # Output thermodynamical data every 10 timesteps thermo 10 # Set output quantities and output format thermo_style custom step vol temp pe etotal press ## Example: Output floating point number with 5 digits exponential notation. #thermo_modify format float %15.5e # Run 0 timesteps run 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.161827 ghost atom cutoff = 13.161827 binsize = 6.5809134, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair mgpt, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) pair mgpt, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.73 | 3.73 | 3.73 Mbytes Step Volume Temp PotEng TotEng Press 0 30400 0 -74.412503 -74.412503 -1.1594626e+09 Loop time of 3.56525e-06 on 4 procs for 0 steps with 250 atoms 119.2% CPU use with 4 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 | | 3.565e-06 | | |100.00 Nlocal: 62.5 ave 65 max 60 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 868.5 ave 871 max 866 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 2000 ave 2110 max 1890 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 4000 ave 4160 max 3840 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 16000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 # Convert energy to rydbergs and pressure to gpa variable natoms equal "count(all)" variable voltot equal "vol" variable atvol equal "v_voltot/v_natoms" variable etot equal "2.0*pe" variable etotry equal "v_etot/v_natoms" variable ptot equal "press" variable ptotgpa equal "v_ptot/1.0e+09" print "number of atoms = ${natoms}" number of atoms = 250 print "atomic volume (a.u.) = ${atvol}" atomic volume (a.u.) = 121.6 print "total energy (ry/atom) = ${etotry}" total energy (ry/atom) = -0.595300024887348 print "pressure (gpa) = ${ptotgpa}" pressure (gpa) = -1.15946260887575 print "${natoms} ${atvol} ${etot} ${ptotgpa}" 250 121.6 -148.825006221837 -1.15946260887575 print "${atvol} ${etotry} ${ptotgpa}" 121.6 -0.595300024887348 -1.15946260887575 Total wall time: 0:00:00