[Pw_forum] Trouble installing PP package for Quantum-Espresso 5.0
Zhongnan Xu
zhongnanxu at cmu.edu
Wed Dec 11 17:27:31 CET 2013
I believe I fixed the issue and correctly installed 5.0.3. The issue was a
typo with the ENDIF& statement.
- Zhongnan
On Wed, Dec 11, 2013 at 11:04 AM, Zhongnan Xu <zhongnanxu at cmu.edu> wrote:
> 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
>
>
--
Zhongnan Xu, PhD Candidate
Department of Chemical Engineering
Carnegie Mellon University
zhongnanxu at cmu.edu
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