I find that CP2K compiled with gfortran 4.3 and 4.4 is miscompiled and produces
incorrect results when compiled with '-O2' whereas '-O1' gives correct results.
4.5 is OK. At this point, I have been able to narrow it down to a single
subroutine (se_fock_matrix_integrals.F):
SUBROUTINE fock2C(sepi, sepj, rij, switch, pi_tot, fi_mat, pj_tot, fj_mat, &
factor, anag, se_int_control, se_taper, store_int_env, error)
TYPE(semi_empirical_type), POINTER :: sepi, sepj
REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rij
LOGICAL, INTENT(IN) :: switch
REAL(KIND=dp), DIMENSION(45, 45), &
INTENT(IN) :: pi_tot
REAL(KIND=dp), &
DIMENSION(sepi%natorb, sepi%natorb), &
INTENT(INOUT) :: fi_mat
REAL(KIND=dp), DIMENSION(45, 45), &
INTENT(IN) :: pj_tot
REAL(KIND=dp), &
DIMENSION(sepj%natorb, sepj%natorb), &
INTENT(INOUT) :: fj_mat
REAL(KIND=dp), INTENT(IN) :: factor
LOGICAL, INTENT(IN) :: anag
TYPE(se_int_control_type), INTENT(IN) :: se_int_control
TYPE(se_taper_type), POINTER :: se_taper
TYPE(semi_empirical_si_type), POINTER :: store_int_env
TYPE(cp_error_type), INTENT(inout) :: error
CHARACTER(len=*), PARAMETER :: routineN = 'fock2C', &
routineP = moduleN//':'//routineN
INTEGER :: i, iL, j, jL, k, kL, kr, l, &
lL, natorb(2)
LOGICAL :: failure
REAL(KIND=dp) :: a, aa, bb, irij(3)
REAL(KIND=dp), DIMENSION(2025) :: w
failure = .FALSE.
! Evaluate integrals
IF (.NOT.switch) THEN
CALL rotint (sepi,sepj, rij,w,anag=anag,se_int_control=se_int_control,&
se_taper=se_taper,store_int_env=store_int_env, error=error)
ELSE
irij = -rij
CALL rotint (sepj,sepi,irij,w,anag=anag,se_int_control=se_int_control,&
se_taper=se_taper,store_int_env=store_int_env, error=error)
END IF
kr = 0
natorb(1) = sepi%natorb
natorb(2) = sepj%natorb
IF (switch) THEN
natorb(1) = sepj%natorb
natorb(2) = sepi%natorb
END IF
DO iL = 1, natorb(1)
i = se_orbital_pointer(iL)
aa = 2.0_dp
DO jL = 1, iL
j = se_orbital_pointer(jL)
IF (i == j) THEN
aa = 1.0_dp
END IF
DO kL = 1, natorb(2)
k = se_orbital_pointer(kL)
bb = 2.0_dp
DO lL = 1, kL
l = se_orbital_pointer(lL)
IF (k == l) THEN
bb = 1.0_dp
END IF
kr = kr + 1
a = w(kr)*factor
! Coulomb
IF (.NOT.switch) THEN
fi_mat(i,j) = fi_mat(i,j) + bb * a * pj_tot(k,l)
fj_mat(k,l) = fj_mat(k,l) + aa * a * pi_tot(i,j)
fi_mat(j,i) = fi_mat(i,j)
fj_mat(l,k) = fj_mat(k,l)
ELSE
fj_mat(i,j) = fj_mat(i,j) + bb * a * pi_tot(k,l)
fi_mat(k,l) = fi_mat(k,l) + aa * a * pj_tot(i,j)
fj_mat(j,i) = fj_mat(i,j)
fi_mat(l,k) = fi_mat(k,l)
END IF
END DO
END DO
END DO
END DO
END SUBROUTINE
unfortunately, due to the dependencies, getting a self-contained testcase that
produces wrong results is very difficult. The only reasonable thing I have
right now is build CP2K and run the test cp2k/tests/SE/regtest-3/O2.inp, and
see vastly wrong total energies. I'll attach the results of -fdump-tree-all to
the bug report for both -O1 and -O2, I hope that is helpful. I can easily try
to see the effect of various compile options.
--
Summary: miscompiled code at -O2
Product: gcc
Version: 4.3.0
Status: UNCONFIRMED
Keywords: wrong-code
Severity: normal
Priority: P3
Component: middle-end
AssignedTo: unassigned at gcc dot gnu dot org
ReportedBy: jv244 at cam dot ac dot uk
http://gcc.gnu.org/bugzilla/show_bug.cgi?id=43340
