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Memory report modified to prevent ineteger overwflow in very large runs; 

plus, correct dimension of H.S matrices printed if -ndiag is used


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7845 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2011-06-08 19:35:25 +00:00
parent f3c9916c0b
commit 015c38f45f
1 changed files with 18 additions and 18 deletions
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36
PW/memory_report.f90
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@ -19,31 +19,33 @@ SUBROUTINE memory_report()
USE ldaU, ONLY : lda_plus_u
USE lsda_mod, ONLY : nspin
USE noncollin_module, ONLY : npol
USE wavefunctions_module, ONLY : evc
USE control_flags, ONLY: isolve, nmix, gamma_only, lscf
USE mp_global, ONLY : np_ortho
!
IMPLICIT NONE
!
INTEGER, PARAMETER :: Mb=1024*1024, complex_size=16, real_size=8
INTEGER :: size
INTEGER :: g_size, nbnd_l
INTEGER*8 :: large_size
!
! the conversions to double prevent integer overflow in very large run
!
WRITE( stdout, '(/5x,"Largest allocated arrays",5x,"est. size (Mb)", &
&5x,"dimensions")')
WRITE( stdout, '(8x,"Kohn-Sham Wavefunctions ",f10.2," Mb", &
& 5x,"(",i7,",",i4,")")') &
DBLE(complex_size*nbnd*npol*npwx)/Mb, npwx*npol,nbnd
complex_size*nbnd*npol*DBLE(npwx)/Mb, npwx*npol,nbnd
IF ( lda_plus_u ) &
WRITE( stdout, '(8x,"Atomic wavefunctions ",f10.2," Mb", &
& 5x,"(",i7,",",i4,")")') &
DBLE(complex_size*natomwfc*npol*npwx)/Mb, npwx*npol,natomwfc
complex_size*natomwfc*npol*DBLE(npwx)/Mb, npwx*npol,natomwfc
WRITE( stdout, '(8x,"NL pseudopotentials ",f10.2," Mb", &
& 5x,"(",i7,",",i4,")")') &
DBLE(complex_size*nkb*npwx)/Mb, npwx, nkb
complex_size*nkb*DBLE(npwx)/Mb, npwx, nkb
IF ( nspin == 2 ) THEN
WRITE( stdout, '(8x,"Each V/rho on FFT grid ",f10.2," Mb", &
& 5x,"(",i7,",",i4,")")') &
DBLE(complex_size*nrxx*nspin)/Mb, nrxx, nspin
DBLE(complex_size*nspin*nrxx)/Mb, nrxx, nspin
ELSE
WRITE( stdout, '(8x,"Each V/rho on FFT grid ",f10.2," Mb", &
& 5x,"(",i7,")")') DBLE(complex_size*nrxx)/Mb, nrxx
@ -56,32 +58,30 @@ SUBROUTINE memory_report()
WRITE( stdout, '(5x,"Largest temporary arrays",5x,"est. size (Mb)", &
&5x,"dimensions")')
IF ( gamma_only) THEN
size = real_size
g_size = real_size
ELSE
size = complex_size
g_size = complex_size
END IF
!
IF ( isolve == 0 ) THEN
WRITE( stdout, '(8x,"Auxiliary wavefunctions ",f10.2," Mb", &
& 5x,"(",i7,",",i4,")")') &
DBLE(size*nbndx*npol*npwx)/Mb, npwx*npol, nbndx
WRITE( stdout, '(8x,"Each subspace H/S matrix ",f10.2," Mb", &
& 5x,"(",i7,",",i4,")")') &
DBLE(size*nbndx*nbndx)/Mb, nbndx, nbndx
ELSE
WRITE( stdout, '(8x,"Each subspace H/S matrix ",f10.2," Mb", &
& 5x,"(",i7,",",i4,")")') &
DBLE(size*nbnd*nbnd)/Mb, nbnd, nbnd
g_size*nbndx*npol*DBLE(npwx)/Mb, npwx*npol, nbndx
ENDIF
! nbnd_l : estimated dimension of distributed matrices
nbnd_l = nbndx/np_ortho(1)
WRITE( stdout, '(8x,"Each subspace H/S matrix ",f10.2," Mb", &
& 5x,"(",i7,",",i4,")")') &
DBLE(g_size*nbnd_l*nbnd_l)/Mb, nbnd_l, nbnd_l
!
IF ( npol > 1 ) THEN
WRITE( stdout, '(8x,"Each <psi_i|beta_j> matrix",f10.2," Mb", &
& 5x,"(",i7,",",i4,",",i4,")")') &
DBLE(size*nkb*npol*nbnd)/Mb, nkb, npol, nbnd
DBLE(g_size*nkb*npol*nbnd)/Mb, nkb, npol, nbnd
ELSE
WRITE( stdout, '(8x,"Each <psi_i|beta_j> matrix",f10.2," Mb", &
& 5x,"(",i7,",",i4,")")') &
DBLE(size*nkb*nbnd)/Mb, nkb, nbnd
DBLE(g_size*nkb*nbnd)/Mb, nkb, nbnd
END IF
!
IF ( lscf) WRITE( stdout, &