[Pw_forum] Trouble installing PP package for Quantum-Espresso 5.0
Zhongnan Xu
zhongnanxu at cmu.edu
Wed Dec 11 17:04:00 CET 2013
Thank you for your quick response. I suspected the issue had something to
do with my version of the compiler.
I downloaded version 5.0.2 as well as applied the patch. However, I am now
having an issue compiling version 5.0.2. This was actually the reason why I
used 5.0, because I never addressed the issue. The error message after
doing make pw is shown below.
mpif90 -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI
-D__PARA -D__SCALAPACK -I../include -I../../iotk/src -I../../Modules -I.
-c exx.f90
In file exx.f90:1547
ENDIF&
1
Error: Expected terminating name at (1)
In file exx.f90:1553
END DO &
1
Error: Expecting END IF statement at (1)
In file exx.f90:1556
ELSE GAMMA_OR_NOT
1
Error: Label 'gamma_or_not' at (1) doesn't match IF label 'if_ecutfock'
In file exx.f90:1559
DO ibnd=1,nbnd !for each band of psi
1
In file exx.f90:1505
DO ibnd=1,nbnd,2 !for each band of psi
2
Error: Variable 'ibnd' at (1) cannot be redefined inside loop beginning at
(2)
In file exx.f90:1589
GAMMA_OR_NOT
1
Error: Expected label 'if_ecutfock' for END IF statement at (1)
In file exx.f90:1591
END DO IQ_LOOP
1
Error: Expecting END IF statement at (1)
In file exx.f90:1592
END DO JBND_LOOP
1
Error: Expecting END IF statement at (1)
In file exx.f90:1593
END DO IKK_LOOP
1
Error: Expecting END IF statement at (1)
In file exx.f90:1616
END FUNCTION exxenergy2
1
Error: Expecting END IF statement at (1)
In file exx.f90:1620
FUNCTION exx_divergence ()
1
Error: Unclassifiable statement at (1)
In file exx.f90:1622
USE constants, ONLY : fpi, e2, pi
1
Error: Unexpected USE statement at (1)
In file exx.f90:1623
USE cell_base, ONLY : bg, at, alat, omega
1
Error: Unexpected USE statement at (1)
In file exx.f90:1624
USE gvect, ONLY : ngm, g
1
Error: Unexpected USE statement at (1)
In file exx.f90:1625
USE wvfct, ONLY : ecutwfc
1
Error: Unexpected USE statement at (1)
In file exx.f90:1626
USE io_global, ONLY : stdout
1
Error: Unexpected USE statement at (1)
In file exx.f90:1627
USE control_flags, ONLY : gamma_only
1
Error: Unexpected USE statement at (1)
In file exx.f90:1628
USE mp_global, ONLY : intra_bgrp_comm
1
Error: Unexpected USE statement at (1)
In file exx.f90:1629
USE mp, ONLY : mp_sum
1
Error: Unexpected USE statement at (1)
In file exx.f90:1631
IMPLICIT NONE
1
Error: Unexpected IMPLICIT NONE statement at (1)
In file exx.f90:1632
REAL(DP) :: exx_divergence
1
Error: Unexpected data declaration statement at (1)
In file exx.f90:1635
INTEGER :: iq1,iq2,iq3, ig
1
Error: Symbol 'ig' at (1) already has basic type of INTEGER
In file exx.f90:1636
REAL(DP) :: div, dq1, dq2, dq3, xq(3), q_, qq, tpiba2, alpha, x, q(3)
1
Error: Unexpected data declaration statement at (1)
In file exx.f90:1638
INTEGER :: nqq, iq
1
Error: Symbol 'iq' at (1) already has basic type of INTEGER
In file exx.f90:1639
REAL(DP) :: aa, dq
1
Error: Unexpected data declaration statement at (1)
In file exx.f90:1660
xq(:) = bg(:,1) * (iq1-1) * dq1 + &
1
Error: Unclassifiable statement at (1)
In file exx.f90:1664
q(1)= xq(1) + g(1,ig)
1
Error: Unclassifiable statement at (1)
In file exx.f90:1665
q(2)= xq(2) + g(2,ig)
1
Error: Unclassifiable statement at (1)
In file exx.f90:1666
q(3)= xq(3) + g(3,ig)
1
Error: Unclassifiable statement at (1)
In file exx.f90:1717
DO iq=0, nqq
1
In file exx.f90:1484
DO iq = 1,nqs
2
Error: Variable 'iq' at (1) cannot be redefined inside loop beginning at (2)
In file exx.f90:1740
END FUNCTION exx_divergence
1
Error: Expecting END IF statement at (1)
In file exx.f90:1744
FUNCTION exx_stress()
1
Error: Unclassifiable statement at (1)
In file exx.f90:1749
USE constants, ONLY : fpi, e2, pi, tpi
1
Error: Unexpected USE statement at (1)
In file exx.f90:1750
USE io_files, ONLY : iunigk,iunwfc, nwordwfc
1
Error: Unexpected USE statement at (1)
In file exx.f90:1751
USE buffers, ONLY : get_buffer
1
Error: Unexpected USE statement at (1)
In file exx.f90:1752
USE cell_base, ONLY : alat, omega, bg, at, tpiba
1
Error: Unexpected USE statement at (1)
In file exx.f90:1753
USE symm_base,ONLY : nsym, s
1
Error: Unexpected USE statement at (1)
In file exx.f90:1754
USE gvect, ONLY : ngm
1
Error: Unexpected USE statement at (1)
In file exx.f90:1755
USE gvecs, ONLY : nls, nlsm, doublegrid
1
Error: Unexpected USE statement at (1)
In file exx.f90:1756
USE wvfct, ONLY : nbnd, npwx, npw, igk, wg, current_k
1
Error: Unexpected USE statement at (1)
In file exx.f90:1757
USE control_flags, ONLY : gamma_only
1
Error: Unexpected USE statement at (1)
In file exx.f90:1758
USE wavefunctions_module, ONLY : evc
1
Error: Unexpected USE statement at (1)
In file exx.f90:1759
USE klist, ONLY : xk, ngk, nks
1
Error: Unexpected USE statement at (1)
In file exx.f90:1760
USE lsda_mod, ONLY : lsda, current_spin, isk
1
Error: Unexpected USE statement at (1)
In file exx.f90:1761
USE gvect, ONLY : g, nl
1
Error: Unexpected USE statement at (1)
In file exx.f90:1762
USE mp_global, ONLY : inter_pool_comm, inter_bgrp_comm, intra_bgrp_comm
1
Error: Unexpected USE statement at (1)
In file exx.f90:1763
USE mp_global, ONLY : my_image_id, nimage
1
Error: Unexpected USE statement at (1)
In file exx.f90:1764
USE mp, ONLY : mp_sum
1
Error: Unexpected USE statement at (1)
In file exx.f90:1765
USE fft_base, ONLY : dffts
1
Error: Unexpected USE statement at (1)
In file exx.f90:1766
USE fft_interfaces, ONLY : fwfft, invfft
1
Error: Unexpected USE statement at (1)
In file exx.f90:1768
IMPLICIT NONE
1
Error: Unexpected IMPLICIT NONE statement at (1)
In file exx.f90:1769
REAL(DP) :: exx_stress(3,3), exx_stress_(3,3)
1
Error: Unexpected data declaration statement at (1)
In file exx.f90:1770
complex(dp), allocatable :: tempphic(:), temppsic(:)
1
Error: Symbol 'tempphic' at (1) already has basic type of COMPLEX
In file exx.f90:1771
complex(dp), allocatable :: rhoc(:)
1
Error: Symbol 'rhoc' at (1) already has basic type of COMPLEX
In file exx.f90:1772
REAL(DP), allocatable :: fac(:), fac_tens(:,:,:), fac_stress(:)
1
Error: Symbol 'fac' at (1) already has basic type of REAL
In file exx.f90:1773
INTEGER :: jbnd, ibnd, ik, ikk, ig, ikq, iq, isym
1
Error: Symbol 'jbnd' at (1) already has basic type of INTEGER
In file exx.f90:1774
INTEGER :: half_nbnd, h_ibnd, nqi, iqi, beta, nrxxs
1
Error: Symbol 'half_nbnd' at (1) already has basic type of INTEGER
In file exx.f90:1775
REAL(DP) :: x1, x2
1
Error: Symbol 'x1' at (1) already has basic type of REAL
In file exx.f90:1776
REAL(DP) :: qq, xk_cryst(3), sxk(3), xkq(3), vc(3,3), x, q(3)
1
Error: Symbol 'xk_cryst' at (1) already has basic type of REAL
In file exx.f90:1778
REAL(DP) :: delta(3,3)
1
Error: Unexpected data declaration statement at (1)
In file exx.f90:1789
allocate( fac_tens(3,3,ngm), fac_stress(ngm) )
1
Error: Syntax error in ALLOCATE statement at (1)
In file exx.f90:1799
DO ikk = 1, nks
1
In file exx.f90:1446
DO ikk=1,nks
2
Error: Variable 'ikk' at (1) cannot be redefined inside loop beginning at
(2)
In file exx.f90:1810
DO jbnd = 1, nbnd
1
In file exx.f90:1457
cle is outside band)
2
Error: Variable 'jbnd' at (1) cannot be redefined inside loop beginning at
(2)
In file exx.f90:1821
iq=iqi
1
In file exx.f90:1484
DO iq = 1,nqs
2
Error: Variable 'iq' at (1) cannot be redefined inside loop beginning at (2)
In file exx.f90:1837
q(1)= xk(1,current_k) - xkq(1) + g(1,ig)
1
Error: Unclassifiable statement at (1)
In file exx.f90:1838
q(2)= xk(2,current_k) - xkq(2) + g(2,ig)
1
Error: Unclassifiable statement at (1)
In file exx.f90:1839
q(3)= xk(3,current_k) - xkq(3) + g(3,ig)
1
Error: Unclassifiable statement at (1)
In file exx.f90:1841
q = q * tpiba
1
Error: Function 'q' requires an argument list at (1)
In file exx.f90:1845
fac_tens(1:3,beta,ig) = q(1:3)*q(beta)
1
Error: Unclassifiable statement at (1)
In file exx.f90:1860
fac_stress(ig) = 0._dp ! not implemented
1
Error: Unexpected STATEMENT FUNCTION statement at (1)
In file exx.f90:1865
fac_stress(ig) = 0._dp ! not implemented
1
Error: Unexpected STATEMENT FUNCTION statement at (1)
In file exx.f90:1873
grid_factor
1
Error: Unexpected STATEMENT FUNCTION statement at (1)
In file exx.f90:1876
actor
1
Error: Unexpected STATEMENT FUNCTION statement at (1)
In file exx.f90:1880
IF (gamma_only) fac_stress(ig) = 2.d0 * fac_stress(ig)
1
Error: Unclassifiable statement in IF-clause at (1)
In file exx.f90:1882
IF (on_double_grid) fac_stress(ig) = 0._dp
1
Error: Unclassifiable statement in IF-clause at (1)
In file exx.f90:1886
nted)
1
Error: Unexpected STATEMENT FUNCTION statement at (1)
In file exx.f90:1889
fac_stress(ig) = 2.d0 * e2*fpi/(qq+yukawa)**2
1
Error: Unexpected STATEMENT FUNCTION statement at (1)
In file exx.f90:1893
fac_stress(ig) = e2*fpi / (8.d0*erfc_scrlen**4)
1
Error: Unexpected STATEMENT FUNCTION statement at (1)
In file exx.f90:1902
DO ibnd=1,nbnd, 2 !for each band of psi
1
In file exx.f90:1505
DO ibnd=1,nbnd,2 !for each band of psi
2
Error: Variable 'ibnd' at (1) cannot be redefined inside loop beginning at
(2)
In file exx.f90:1922
vc(:,:) = vc(:,:) + fac(ig) * x1 * &
1
Error: Unclassifiable statement at (1)
In file exx.f90:1925
vc(:,:) = vc(:,:) + fac(ig) * x2 * &
1
Error: Unclassifiable statement at (1)
In file exx.f90:1933
DO ibnd=1,nbnd !for each band of psi
1
In file exx.f90:1505
DO ibnd=1,nbnd,2 !for each band of psi
2
Error: Variable 'ibnd' at (1) cannot be redefined inside loop beginning at
(2)
In file exx.f90:1947
vc(:,:) = vc(:,:) +
rhoc(nls(ig))*CONJG(rhoc(nls(ig)))
1
Error: Unclassifiable statement at (1)
In file exx.f90:1970
END FUNCTION exx_stress
1
Error: Expecting END IF statement at (1)
In file exx.f90:1974
END MODULE exx
1
Error: Expecting END IF statement at (1)
Error: Unexpected end of file in 'exx.f90'
make[2]: *** [exx.o] Error 1
make[2]: Leaving directory
`/home-research/zhongnanxu/opt/espresso-5.0.2/PW/src'
make[1]: *** [pw] Error 2
make[1]: Leaving directory `/home-research/zhongnanxu/opt/espresso-5.0.2/PW'
make: *** [pw] Error 2
Thanks.
- Zhongna
On Wed, Dec 11, 2013 at 10:45 AM, Paolo Giannozzi
<paolo.giannozzi at uniud.it>wrote:
> On Tue, 2013-12-10 at 16:34 -0500, Zhongnan Xu wrote:
>
>
> > Error: Exponent at (1) must be INTEGER for an initialization
> > expression
> > In file elf.f90:222
> > rdg(i) = fac * 100.d0 / abs(rho%of_r(i,1))**(4.d0/3.d0)
> > [...] Am I using the wrong compiler or incorrect options? What can I
> > do to fix this? Thanks.
>
> some compilers do not like powers with non-integer exponent in a
> declaration. If you look a few lines above the one you mention,
> you will likely find:
> real(dp), parameter :: fac = (1.d0/2.d0)*1.d0/(3.d0*pi**2)**(1.d0/3.d0)
> In more recent QE versions (e.g. 5.0.3) "fac" is just declared as real,
> not parameter, then initialized in the first executable line
>
> P.
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Zhongnan Xu, PhD Candidate
Department of Chemical Engineering
Carnegie Mellon University
zhongnanxu at cmu.edu
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