[Pw_forum] a question about a calculation on a relatively large system
peterwiney at gmail.com
Tue May 29 19:22:30 CEST 2007
Dear Paolo, Thanks for sharing the information!
I followed your way and recompiled the code. However, the code still crashed
after the second scf iteration, same as before.
When I used damped dynamics, the code crashed after the first scf iteration.
This behavior is also same as before.
I'll sent my pwscf input file to your email address for a test (it is a
bit long to be
I was using cp.x these days for relatively large system with no problem. But
still, it would be nice if I could run pw.x and compare the cp.x result with
On 5/28/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> I recently encountered a similar problem (with 200 atoms; no problem
> in a smaller cell). Apparently the code crashes in the three following
> lines of update_inverse_hessian, in Modules/bfgs_modules.f90 :
> inv_hess = inv_hess + 1.D0 / sdoty * &
> ( ( 1.D0 + ( y .dot. Hy ) / sdoty ) * matrix( s,
> s ) - &
> ( matrix( s, yH ) + matrix( Hy, s ) ) )
> If you replace the three lines above with old-style fortran:
> ydotHy = ( y .dot. Hy )
> do j=1,n
> do i=1,n
> inv_hess(i,j) = inv_hess(i,j) + 1.D0 / sdoty * &
> ( ( 1.D0 + ydotHy / sdoty ) * s(i) * s(j) - &
> ( s(i)*yH(j) + Hy(i)*s(j) ) )
> end do
> end do
> it works (ifort on a PC cluster). I cannot see any good reason
> for such a behavior.
> By the way: in case of trouble with bfgs, one can always
> try damped dynamics.
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