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import os, sys, time
import numpy as np
import mapp4py
from mapp4py import dmd


    

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from mapp4py import mpi
if mpi().rank!=0:
    with open(os.devnull, 'w') as f:
        sys.stdout = f;


    

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sim = dmd.atoms.import_cfg(5,'configs/Al_DMD.cfg')


    

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def _(id,x_dof,c_dof,alpha_dof,alpha):
    if id>3197:
        x_dof[0]=False;
        x_dof[1]=False;
        x_dof[2]=False;
        c_dof[0]=False;

sim.do(_)


    

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sim.ff_eam_setfl("potentials/NiAl.eam.alloy",[3.0],[2.0])


    

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sim.hP = 4.13566766225 * 0.1 * np.sqrt(1.60217656535/1.66053904020)
sim.kB = 8.617330350e-5


    

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sim.temp = 300.0


    

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min_cg = dmd.min_cg();
min_cg.ntally = 1000;
min_cg.e_tol = 1.0e-10;
min_cg.ls = mapp4py.ls_brent();
min_cg.ntally = 0;


    

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min_cg.run(sim,10000)


    

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def _(id,alpha_dof,c):
    if id>3197:
        alpha_dof[0]=False;
    if id==0:
        c[0]=0.0;
        
sim.do(_)


    

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chem = dmd.bdf();
chem.a_tol = 1.0e-6;
chem.ntally = 1;
chem.max_ngmres_iters = 20;
chem.max_nnewton_iters = 100;
chem.max_nsteps = 10000;
chem.nreset = 1;
chem.export = dmd.export_cfg('dumps/dump',10,sort=True,extra_vecs=['c_d'])


    

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sim.step=0
chem.run(sim,10.0**(30));