<div dir="ltr">I believe I fixed the issue and correctly installed 5.0.3. The issue was a typo with the ENDIF& statement. <div><br></div><div>- Zhongnan</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">
On Wed, Dec 11, 2013 at 11:04 AM, Zhongnan Xu <span dir="ltr"><<a href="mailto:zhongnanxu@cmu.edu" target="_blank">zhongnanxu@cmu.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Thank you for your quick response. I suspected the issue had something to do with my version of the compiler.<div><br></div><div>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.</div>
<div><br></div><div><div>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</div><div> In file exx.f90:1547</div>
<div>
<br></div><div> ENDIF&</div><div> 1</div><div>Error: Expected terminating name at (1)</div><div> In file exx.f90:1553</div><div><br></div><div> END DO &</div><div>
1</div><div>Error: Expecting END IF statement at (1)</div><div> In file exx.f90:1556</div><div><br></div><div> ELSE GAMMA_OR_NOT</div><div> 1</div><div>Error: Label 'gamma_or_not' at (1) doesn't match IF label 'if_ecutfock'</div>
<div> In file exx.f90:1559</div><div><br></div><div> DO ibnd=1,nbnd !for each band of psi</div><div> 1</div><div> In file exx.f90:1505</div><div><br></div><div> DO ibnd=1,nbnd,2 !for each band of psi</div>
<div> 2</div><div>Error: Variable 'ibnd' at (1) cannot be redefined inside loop beginning at (2)</div><div> In file exx.f90:1589</div><div><br></div><div> GAMMA_OR_NOT</div>
<div> 1</div><div>Error: Expected label 'if_ecutfock' for END IF statement at (1)</div><div> In file exx.f90:1591</div><div><br></div><div> END DO IQ_LOOP</div><div> 1</div>
<div>Error: Expecting END IF statement at (1)</div><div> In file exx.f90:1592</div><div><br></div><div> END DO JBND_LOOP</div><div> 1</div><div>Error: Expecting END IF statement at (1)</div><div> In file exx.f90:1593</div>
<div><br></div><div> END DO IKK_LOOP</div><div> 1</div><div>Error: Expecting END IF statement at (1)</div><div> In file exx.f90:1616</div><div><br></div><div> END FUNCTION exxenergy2</div><div> 1</div><div>Error: Expecting END IF statement at (1)</div>
<div> In file exx.f90:1620</div><div><br></div><div> FUNCTION exx_divergence ()</div><div> 1</div><div>Error: Unclassifiable statement at (1)</div><div> In file exx.f90:1622</div><div><br></div><div> USE constants, ONLY : fpi, e2, pi</div>
<div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1623</div><div><br></div><div> USE cell_base, ONLY : bg, at, alat, omega</div><div> 1</div>
<div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1624</div><div><br></div><div> USE gvect, ONLY : ngm, g</div><div> 1</div><div>Error: Unexpected USE statement at (1)</div>
<div> In file exx.f90:1625</div><div><br></div><div> USE wvfct, ONLY : ecutwfc</div><div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1626</div><div>
<br></div><div> USE io_global, ONLY : stdout</div><div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1627</div><div><br></div><div> USE control_flags, ONLY : gamma_only</div>
<div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1628</div><div><br></div><div> USE mp_global, ONLY : intra_bgrp_comm</div><div> 1</div>
<div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1629</div><div><br></div><div> USE mp, ONLY : mp_sum</div><div> 1</div><div>Error: Unexpected USE statement at (1)</div>
<div> In file exx.f90:1631</div><div><br></div><div> IMPLICIT NONE</div><div> 1</div><div>Error: Unexpected IMPLICIT NONE statement at (1)</div><div> In file exx.f90:1632</div><div><br></div><div> REAL(DP) :: exx_divergence</div>
<div> 1</div><div>Error: Unexpected data declaration statement at (1)</div><div> In file exx.f90:1635</div><div><br></div><div> INTEGER :: iq1,iq2,iq3, ig</div><div> 1</div>
<div>Error: Symbol 'ig' at (1) already has basic type of INTEGER</div><div> In file exx.f90:1636</div><div><br></div><div> REAL(DP) :: div, dq1, dq2, dq3, xq(3), q_, qq, tpiba2, alpha, x, q(3)</div><div> 1</div>
<div>Error: Unexpected data declaration statement at (1)</div><div> In file exx.f90:1638</div><div><br></div><div> INTEGER :: nqq, iq</div><div> 1</div><div>Error: Symbol 'iq' at (1) already has basic type of INTEGER</div>
<div> In file exx.f90:1639</div><div><br></div><div> REAL(DP) :: aa, dq</div><div> 1</div><div>Error: Unexpected data declaration statement at (1)</div><div> In file exx.f90:1660</div><div><br></div>
<div> xq(:) = bg(:,1) * (iq1-1) * dq1 + &</div><div> 1</div><div>Error: Unclassifiable statement at (1)</div><div> In file exx.f90:1664</div><div><br></div><div> q(1)= xq(1) + g(1,ig)</div>
<div> 1</div><div>Error: Unclassifiable statement at (1)</div><div> In file exx.f90:1665</div><div><br></div><div> q(2)= xq(2) + g(2,ig)</div><div> 1</div><div>Error: Unclassifiable statement at (1)</div>
<div> In file exx.f90:1666</div><div><br></div><div> q(3)= xq(3) + g(3,ig)</div><div> 1</div><div>Error: Unclassifiable statement at (1)</div><div> In file exx.f90:1717</div><div><br></div>
<div>
DO iq=0, nqq</div><div> 1</div><div> In file exx.f90:1484</div><div><br></div><div> DO iq = 1,nqs</div><div> 2</div><div>Error: Variable 'iq' at (1) cannot be redefined inside loop beginning at (2)</div>
<div> In file exx.f90:1740</div><div><br></div><div> END FUNCTION exx_divergence </div><div> 1</div><div>Error: Expecting END IF statement at (1)</div><div> In file exx.f90:1744</div><div><br></div><div> FUNCTION exx_stress()</div>
<div> 1</div><div>Error: Unclassifiable statement at (1)</div><div> In file exx.f90:1749</div><div><br></div><div> USE constants, ONLY : fpi, e2, pi, tpi</div><div> 1</div><div>
Error: Unexpected USE statement at (1)</div>
<div> In file exx.f90:1750</div><div><br></div><div> USE io_files, ONLY : iunigk,iunwfc, nwordwfc</div><div> 1</div><div>Error: Unexpected USE statement at (1)</div><div>
In file exx.f90:1751</div><div><br></div><div> USE buffers, ONLY : get_buffer</div><div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1752</div><div>
<br></div><div> USE cell_base, ONLY : alat, omega, bg, at, tpiba</div><div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1753</div><div>
<br></div><div> USE symm_base,ONLY : nsym, s</div><div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1754</div><div><br></div><div> USE gvect, ONLY : ngm</div>
<div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1755</div><div><br></div><div> USE gvecs, ONLY : nls, nlsm, doublegrid</div><div> 1</div>
<div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1756</div><div><br></div><div> USE wvfct, ONLY : nbnd, npwx, npw, igk, wg, current_k</div><div> 1</div>
<div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1757</div><div><br></div><div> USE control_flags, ONLY : gamma_only</div><div> 1</div><div>Error: Unexpected USE statement at (1)</div>
<div> In file exx.f90:1758</div><div><br></div><div> USE wavefunctions_module, ONLY : evc</div><div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1759</div>
<div><br></div><div> USE klist, ONLY : xk, ngk, nks</div><div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1760</div><div><br></div><div> USE lsda_mod, ONLY : lsda, current_spin, isk</div>
<div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1761</div><div><br></div><div> USE gvect, ONLY : g, nl</div><div> 1</div>
<div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1762</div><div><br></div><div> USE mp_global, ONLY : inter_pool_comm, inter_bgrp_comm, intra_bgrp_comm</div><div> 1</div>
<div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1763</div><div><br></div><div> USE mp_global, ONLY : my_image_id, nimage</div><div> 1</div><div>Error: Unexpected USE statement at (1)</div>
<div> In file exx.f90:1764</div><div><br></div><div> USE mp, ONLY : mp_sum </div><div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1765</div><div>
<br></div><div> USE fft_base, ONLY : dffts</div><div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1766</div><div><br></div><div> USE fft_interfaces, ONLY : fwfft, invfft</div>
<div> 1</div><div>Error: Unexpected USE statement at (1)</div><div> In file exx.f90:1768</div><div><br></div><div> IMPLICIT NONE</div><div> 1</div><div>Error: Unexpected IMPLICIT NONE statement at (1)</div>
<div> In file exx.f90:1769</div><div><br></div><div> REAL(DP) :: exx_stress(3,3), exx_stress_(3,3)</div><div> 1</div><div>Error: Unexpected data declaration statement at (1)</div>
<div> In file exx.f90:1770</div><div><br></div><div> complex(dp), allocatable :: tempphic(:), temppsic(:)</div><div> 1</div><div>Error: Symbol 'tempphic' at (1) already has basic type of COMPLEX</div>
<div> In file exx.f90:1771</div><div><br></div><div> complex(dp), allocatable :: rhoc(:)</div><div> 1</div><div>Error: Symbol 'rhoc' at (1) already has basic type of COMPLEX</div>
<div> In file exx.f90:1772</div><div><br></div><div> REAL(DP), allocatable :: fac(:), fac_tens(:,:,:), fac_stress(:)</div><div> 1</div><div>Error: Symbol 'fac' at (1) already has basic type of REAL</div>
<div> In file exx.f90:1773</div><div><br></div><div> INTEGER :: jbnd, ibnd, ik, ikk, ig, ikq, iq, isym</div><div> 1</div><div>Error: Symbol 'jbnd' at (1) already has basic type of INTEGER</div>
<div> In file exx.f90:1774</div><div><br></div><div> INTEGER :: half_nbnd, h_ibnd, nqi, iqi, beta, nrxxs</div><div> 1</div><div>Error: Symbol 'half_nbnd' at (1) already has basic type of INTEGER</div>
<div> In file exx.f90:1775</div><div><br></div><div> REAL(DP) :: x1, x2</div><div> 1</div><div>Error: Symbol 'x1' at (1) already has basic type of REAL</div><div> In file exx.f90:1776</div><div>
<br></div><div> REAL(DP) :: qq, xk_cryst(3), sxk(3), xkq(3), vc(3,3), x, q(3)</div><div> 1</div><div>Error: Symbol 'xk_cryst' at (1) already has basic type of REAL</div><div> In file exx.f90:1778</div>
<div><br></div><div> REAL(DP) :: delta(3,3)</div><div> 1</div><div>Error: Unexpected data declaration statement at (1)</div><div> In file exx.f90:1789</div><div><br></div><div> allocate( fac_tens(3,3,ngm), fac_stress(ngm) )</div>
<div> 1</div><div>Error: Syntax error in ALLOCATE statement at (1)</div><div> In file exx.f90:1799</div><div><br></div><div> DO ikk = 1, nks</div><div> 1</div><div> In file exx.f90:1446</div>
<div><br></div><div> DO ikk=1,nks</div><div> 2</div><div>Error: Variable 'ikk' at (1) cannot be redefined inside loop beginning at (2)</div><div> In file exx.f90:1810</div><div><br></div><div> DO jbnd = 1, nbnd</div>
<div> 1</div><div> In file exx.f90:1457</div><div><br></div><div>cle is outside band)</div><div> 2</div><div>Error: Variable 'jbnd' at (1) cannot be redefined inside loop beginning at (2)</div>
<div> In file exx.f90:1821</div><div><br></div><div> iq=iqi</div><div> 1</div><div> In file exx.f90:1484</div><div><br></div><div> DO iq = 1,nqs</div><div> 2</div>
<div>Error: Variable 'iq' at (1) cannot be redefined inside loop beginning at (2)</div><div> In file exx.f90:1837</div><div><br></div><div> q(1)= xk(1,current_k) - xkq(1) + g(1,ig)</div><div> 1</div>
<div>Error: Unclassifiable statement at (1)</div><div> In file exx.f90:1838</div><div><br></div><div> q(2)= xk(2,current_k) - xkq(2) + g(2,ig)</div><div> 1</div><div>Error: Unclassifiable statement at (1)</div>
<div> In file exx.f90:1839</div><div><br></div><div> q(3)= xk(3,current_k) - xkq(3) + g(3,ig)</div><div> 1</div><div>Error: Unclassifiable statement at (1)</div><div> In file exx.f90:1841</div>
<div><br></div><div> q = q * tpiba</div><div> 1</div><div>Error: Function 'q' requires an argument list at (1)</div><div> In file exx.f90:1845</div><div><br></div><div> fac_tens(1:3,beta,ig) = q(1:3)*q(beta)</div>
<div> 1</div><div>Error: Unclassifiable statement at (1)</div><div> In file exx.f90:1860</div><div><br></div><div> fac_stress(ig) = 0._dp ! not implemented</div><div> 1</div>
<div>Error: Unexpected STATEMENT FUNCTION statement at (1)</div><div> In file exx.f90:1865</div><div><br></div><div> fac_stress(ig) = 0._dp ! not implemented</div><div> 1</div>
<div>Error: Unexpected STATEMENT FUNCTION statement at (1)</div><div> In file exx.f90:1873</div><div><br></div><div> grid_factor</div><div> 1</div><div>Error: Unexpected STATEMENT FUNCTION statement at (1)</div>
<div> In file exx.f90:1876</div><div><br></div><div>actor</div><div> 1</div><div>Error: Unexpected STATEMENT FUNCTION statement at (1)</div><div> In file exx.f90:1880</div><div><br></div><div> IF (gamma_only) fac_stress(ig) = 2.d0 * fac_stress(ig)</div>
<div> 1</div><div>Error: Unclassifiable statement in IF-clause at (1)</div><div> In file exx.f90:1882</div><div><br></div><div> IF (on_double_grid) fac_stress(ig) = 0._dp</div>
<div> 1</div><div>Error: Unclassifiable statement in IF-clause at (1)</div><div> In file exx.f90:1886</div><div><br></div><div>nted)</div><div> 1</div><div>Error: Unexpected STATEMENT FUNCTION statement at (1)</div>
<div> In file exx.f90:1889</div><div><br></div><div> fac_stress(ig) = 2.d0 * e2*fpi/(qq+yukawa)**2</div><div> 1</div><div>Error: Unexpected STATEMENT FUNCTION statement at (1)</div>
<div> In file exx.f90:1893</div><div><br></div><div> fac_stress(ig) = e2*fpi / (8.d0*erfc_scrlen**4)</div><div> 1</div><div>Error: Unexpected STATEMENT FUNCTION statement at (1)</div>
<div> In file exx.f90:1902</div><div><br></div><div> DO ibnd=1,nbnd, 2 !for each band of psi</div><div> 1</div><div> In file exx.f90:1505</div><div><br></div><div> DO ibnd=1,nbnd,2 !for each band of psi</div>
<div> 2</div><div>Error: Variable 'ibnd' at (1) cannot be redefined inside loop beginning at (2)</div><div> In file exx.f90:1922</div><div><br></div><div> vc(:,:) = vc(:,:) + fac(ig) * x1 * &</div>
<div> 1</div><div>Error: Unclassifiable statement at (1)</div><div> In file exx.f90:1925</div><div><br></div><div> vc(:,:) = vc(:,:) + fac(ig) * x2 * &</div><div> 1</div>
<div>Error: Unclassifiable statement at (1)</div><div> In file exx.f90:1933</div><div><br></div><div> DO ibnd=1,nbnd !for each band of psi</div><div> 1</div><div> In file exx.f90:1505</div>
<div><br></div><div> DO ibnd=1,nbnd,2 !for each band of psi</div><div> 2</div><div>Error: Variable 'ibnd' at (1) cannot be redefined inside loop beginning at (2)</div>
<div> In file exx.f90:1947</div><div><br></div><div> vc(:,:) = vc(:,:) + rhoc(nls(ig))*CONJG(rhoc(nls(ig))) </div><div> 1</div><div>Error: Unclassifiable statement at (1)</div>
<div> In file exx.f90:1970</div><div><br></div><div> END FUNCTION exx_stress</div><div> 1</div><div>Error: Expecting END IF statement at (1)</div><div> In file exx.f90:1974</div><div><br></div><div>END MODULE exx</div>
<div> 1</div><div>Error: Expecting END IF statement at (1)</div><div>Error: Unexpected end of file in 'exx.f90'</div><div>make[2]: *** [exx.o] Error 1</div><div>make[2]: Leaving directory `/home-research/zhongnanxu/opt/espresso-5.0.2/PW/src'</div>
<div>make[1]: *** [pw] Error 2</div><div>make[1]: Leaving directory `/home-research/zhongnanxu/opt/espresso-5.0.2/PW'</div><div>make: *** [pw] Error 2</div></div><div><br></div><div>Thanks.</div><div><br></div><div>- Zhongna</div>
</div><div class="gmail_extra"><div><div class="h5"><br><br><div class="gmail_quote">On Wed, Dec 11, 2013 at 10:45 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>On Tue, 2013-12-10 at 16:34 -0500, Zhongnan Xu wrote:<br>
<br>
<br>
> Error: Exponent at (1) must be INTEGER for an initialization<br>
> expression<br>
> In file elf.f90:222<br>
> rdg(i) = fac * 100.d0 / abs(rho%of_r(i,1))**(4.d0/3.d0)<br>
</div>> [...] Am I using the wrong compiler or incorrect options? What can I<br>
<div>> do to fix this? Thanks.<br>
<br>
</div>some compilers do not like powers with non-integer exponent in a<br>
declaration. If you look a few lines above the one you mention,<br>
you will likely find:<br>
real(dp), parameter :: fac = (1.d0/2.d0)*1.d0/(3.d0*pi**2)**(1.d0/3.d0)<br>
In more recent QE versions (e.g. 5.0.3) "fac" is just declared as real,<br>
not parameter, then initialized in the first executable line<br>
<span><font color="#888888"><br>
P.<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
<br>
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</font></span></blockquote></div><br><br clear="all"><div><br></div></div></div><div class="im">-- <br><div dir="ltr"><div>Zhongnan Xu, PhD Candidate<div><div>Department of Chemical Engineering</div><div>Carnegie Mellon University</div>
<div><a href="mailto:zhongnanxu@cmu.edu" target="_blank">zhongnanxu@cmu.edu</a></div>
</div></div><div><br></div></div>
</div></div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr"><div>Zhongnan Xu, PhD Candidate<div><div>Department of Chemical Engineering</div><div>Carnegie Mellon University</div><div><a href="mailto:zhongnanxu@cmu.edu" target="_blank">zhongnanxu@cmu.edu</a></div>
</div></div><div><br></div></div>
</div>