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Re: MPI Calculation Strategy with Lanczos Algorithm
John, Alex,
I habe maybe found a very minor a synthax error in feff825 in either
monolith or part versions, which is not affecting a lot of UNIX
machine sbut stoops the absoft powerPc f77 compiler .
In the monolith version that's line #26954, or :
========================================================
external dsordf
c muatco programm to calculate angular coefficients
c this programm uses cofcon cofdat dsordf ictime iowrdf
c lagdat messer nucdev ortdat potrdf soldir
common cg(251,30), cp(251,30), bg(10,30), bp(10,30),
1 fl(30), fix(30), ibgp
c cg (cp) large (small) components
c bg (bp) development coefficients at the origin of large
c (small) component
c fl power of the first term of development limits.
c ibgp first dimension of the arrays bg and bp
common/comdir/ cl, dz, gg(251), ag(10), gp(251), ap(10), bid(783)
c gg,gp are the output from soldir
common/itescf/ testy, rap(2), teste, nz, norb, norbsc
common/mulabk/ afgk
common/inelma/ nem
dimension afgk(30, 30, 0:3)
common/messag/ dlabpr, numerr
character*8 dprlab, dlabpr
common/ratom1/ xnel(30), en(30), scc(30), scw(30), sce(30),
1nq(30), kap(30), nmax(30)
common/scrhf1/ eps(435), nre(30), ipl
common/snoyau/ dvn(251), anoy(10), nuc
common/tabtes/ hx, dr(251), test1, test2, ndor, np, nes, method,
1 idim
data dprlab /' scfdat'/
if (ipr1 .ge. 3 .and. iph.le.nph) then
c do not want to have extra file
c prepare file for atom output
write(fname,14) iph
14 format('atom', i2.2, '.dat')
......
========================================================
the error is at this last line and I guess the format is worng for an
integer. I chnaged it to :
14 format('atom', i2, '.dat')
and it works just fine.
Francois-
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