<div dir="ltr">1. I checked your assumption that my intel compiler is "free version" and the answer is NO.<br><div class="gmail_quote"><div dir="ltr"><div> This is licensed (payed) "ifort version 13.0.1".</div>
<div> So this is strange.... how come the --enable-openmp kills the examples?</div>
<div>2. And now for the gfortran compilation:</div><div> How can I add flags to the MPIF90?</div><div> for example:</div><div> configure F90=gfortran-4.5 MPIF90="mpif90 -fc=gfortran-4.5" </div><div> do not work since i get:</div>
<div> checking for mpif90... mpif90</div><div> checking whether we are using the GNU Fortran compiler... yes</div><div> checking whether mpif90 accepts -g... yes</div><div> checking version of mpif90... gfortran 4.3.4</div>
<div> configure: WARNING: parallel compiler mpif90 uses gfortran, but serial compiler gfortran-4.5 was detected</div><div> configure: WARNING: assuming F90=gfortran, discarding gfortran-4.5</div><div>thanks, eitan.<br>
<br><div class="gmail_quote">On Wed, Jan 2, 2013 at 3:30 PM, eitan eidelstein <span dir="ltr"><<a href="mailto:eitan.eidelstein@gmail.com" target="_blank">eitan.eidelstein@gmail.com</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"><div><br></div><div><br></div><div>Hello,</div><div>If I try to use QE.5.0.2 compiled with MPICC=icc CC=icc F90=ifort MPIF90=mpiifort F77=ifort MPIF77=ifort, all examples are o.k..</div>
<div>If I add --enable-openmp to the configure flags then examples 6,7,11 crashes:</div><div><br></div><div><div>/home/eeitan/QE/espresso-5.0.2/PHonon/examples/example06 : starting</div><div><br></div><div>This example shows how to use ph.x to calculate the phonons at X and Gamma</div>
<div>of fcc-Pt using fully relativistic pseudo-potential and including spin-orbit coupling.</div><div><br></div><div> executables directory: /home/eeitan/QE/espresso-5.0.2/bin</div><div> pseudo directory: /home/eeitan/QE/espresso-5.0.2/pseudo</div>
<div> temporary directory: /home/eeitan/tmp</div><div><br></div><div> checking that needed directories and files exist... done</div><div><br></div><div> running pw.x as: /home/eeitan/QE/espresso-5.0.2/bin/pw.x -nband 1 -ntg 1</div>
<div> running ph.x as: /home/eeitan/QE/espresso-5.0.2/bin/ph.x -nband 1 -ntg 1</div><div><br></div><div> cleaning /home/eeitan/tmp... done</div><div> running the scf calculation for Pt with spin-orbit coupling.../home/eeitan/QE/espresso-5.0.2/bin/pw.x: symbol lookup error: /opt/intel/l_ics_2013.0.028/mkl/lib/inte</div>
<div>l64/libmkl_intel_thread.so: undefined symbol: __kmpc_master</div><div>Error condition encountered during test: exit status = 127</div><div>Aborting</div><div><br></div><div>/home/eeitan/QE/espresso-5.0.2/PHonon/examples/example07 : starting</div>
<div><br></div><div>This example tests pw.x and ph.x in several cases that require</div><div>the noncollinear or the spin-orbit part of the code together</div><div>with the gga.</div><div>ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga,</div>
<div>and to calculate the phonons at X and Gamma of fcc-Ni to test</div><div>the magnetic case with gga with or without spin-orbit</div><div><br></div><div> executables directory: /home/eeitan/QE/espresso-5.0.2/bin</div>
<div> pseudo directory: /home/eeitan/QE/espresso-5.0.2/pseudo</div><div> temporary directory: /home/eeitan/tmp</div><div><br></div><div> checking that needed directories and files exist... done</div><div><br></div>
<div> running pw.x as: /home/eeitan/QE/espresso-5.0.2/bin/pw.x -nband 1 -ntg 1</div><div> running ph.x as: /home/eeitan/QE/espresso-5.0.2/bin/ph.x -nband 1 -ntg 1</div><div><br></div><div> cleaning /home/eeitan/tmp... done</div>
<div> running scf pw.x for Pt with gga-pbe and spin-orbit coupling.../home/eeitan/QE/espresso-5.0.2/bin/pw.x: symbol lookup error: /opt/intel/l_ics_2013.0.028/mkl/lib/int</div><div>el64/libmkl_intel_thread.so: undefined symbol: __kmpc_master</div>
<div>Error condition encountered during test: exit status = 127</div><div>Aborting</div></div><div><div>/home/eeitan/QE/espresso-5.0.2/PHonon/examples/example11 : starting</div><div><br></div><div>This example calculates the phonon modes of relativistic Au</div>
<div>at the gamma and X points with PAW in the noncollinear and</div><div>spin-orbit case.</div><div><br></div><div><br></div><div> executables directory: /home/eeitan/QE/espresso-5.0.2/bin</div><div> pseudo directory: /home/eeitan/QE/espresso-5.0.2/pseudo</div>
<div> temporary directory: /home/eeitan/tmp</div><div> checking that needed directories and files exist... done</div><div><br></div><div> running pw.x as: /home/eeitan/QE/espresso-5.0.2/bin/pw.x -nband 1 -ntg 1</div>
<div> running ph.x as: /home/eeitan/QE/espresso-5.0.2/bin/ph.x -nband 1 -ntg 1</div><div><br></div><div> cleaning /home/eeitan/tmp... done</div><div> running the scf calculation for Au with PAW and spin-orbit... done</div>
<div> running ph.x for Au at Gamma with PAW and spin-orbit... done</div><div> running ph.x for Au at X with PAW and spin-orbit.../home/eeitan/QE/espresso-5.0.2/bin/ph.x: symbol lookup error: /opt/intel/l_ics_2013.0.028/mkl/lib/intel64/libmkl_</div>
<div>intel_thread.so: undefined symbol: __kmpc_master</div><div>Error condition encountered during test: exit status = 127</div><div>Aborting</div></div><div><br></div><div>thanks in addvance, </div><div>Uri (Ben Gurion Univ. Israel).</div>
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