Hi!
I wanted to use the MEAM potentials from the NIST database found here https://www.ctcms.nist.gov/potentials/entry/2015–Pascuet-M-I-Fernandez-J-R–Al/ for my LAMMPS simulation, but even though I use the proper syntax (as far as I understand) for parallel use, the simulations take shockingly long and report only 100% CPU usage (instead of 1200%, as it should from these settings), task manager confirms those results, indicating it is running in a single-threaded manner.
Is there a way to use this pair style in a parallel fashion or do I have to resort to using the meam/spline potentials? Here’s my input file :
appel : mpiexec -localonly -genv OMP_NUM_THREADS 12 lmp_mpi -in Al_fcc3.in
suffix omp
package omp 12
variable lattconst equal 5
variable repetition equal 30
log Al_temps12_30.log append
---------- Initialize Simulation ---------------------
clear
units metal # pour avoir des unités en Angstroms et eV, entre autres
dimension 3
boundary p p p # pour définir que les limites dans les directions de chaque dimension sont périodiques
atom_style atomic
atom_modify map array
---------- Create Atoms ---------------------
lattice fcc ${lattconst} # type de maille suivi du lattice constant
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
lattice fcc {lattconst} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 # un latice unit par direction create_atoms 1 box replicate {repetition} {repetition} {repetition} # réplique chaque cellule périodique dans toutes directions
---------- Define Interatomic Potential ---------------------
pair_style meam/c
pair_coeff * * library-Al.meam Al Al.meam Al # library file, atome à en prendre, potential file, types d’atomes voulus
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
---------- Run Minimization ---------------------
timestep 0.001
#fix 1 all nvt temp 1000.0 1000.0 0.1
fix 2 all box/relax iso 0.0
thermo 100
thermo_style custom step temp enthalpy press cella cellb cellc
thermo_modify flush yes
thermo_modify norm yes
min_style cg
minimize 1e-25 1e-25 5000 10000
fix 1 all npt temp 1000.0 1000.0 0.1 iso 1000.0 1000.0 0.1
variable iterations equal 10000
#dump mydump all xyz 1000 C:\Bin\LAMMPS\Exo7[dump5.xyz](http://dump5.xyz)
run ${iterations}
définition de variables
variable natoms equal “count(all)”
variable latticeconstant equal “cella/30”
affichage des variables définies
print “Number of atoms = {natoms};" print "Lattice constant = {latticeconstant}”
print “All done!”
Thanks a lot!
Antoine.
