molecule m;
float 	m_xyz[2000];
float 	dgrad, fret;
int 	ier; 

m = getpdb("pbdmp.pdb");
readparm(m, "pbdmp.prmtop");
mm_options( "ntpr=1, rism=1, closure=kh, cut=99.0, xvvfile=../rism1d/spc-kh/spc.xvv.save");
mm_options( "verbose=1, tolerance=1e-7, buffer=13, centering=2");
mme_init( m, NULL, "::Z", m_xyz, NULL);

dgrad = 3*m.natoms*0.0001;
setxyz_from_mol( m, NULL, m_xyz );
ier = conjgrad(m_xyz, 3*m.natoms, fret, mme, dgrad, 10.0, 3 );
if(mytaskid==0)
  printf( "conjgrad returns %d %f\n", ier, dgrad );

mme_timer();