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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">Dear All,<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">We recently installed QE (v.6.0) on our cluster, but it is in serial not parallel. Our previous version (QE 5.1.1) was successfully installed in parallel, but don’t know why this one is not parallelizing. I will be very thankful if someone
can guide me, to parallel it properly. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">These are the commands I used to compile Quantum Espresso 6.0 for Carson:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">download tarball from <a href="http://www.quantum-espresso.org/download/">
http://www.quantum-espresso.org/download/</a><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"># wget <a href="http://qe-forge.org/gf/download/frsrelease/224/1044/qe-6.0.tar.gz">
http://qe-forge.org/gf/download/frsrelease/224/1044/qe-6.0.tar.gz</a><o:p></o:p></p>
<p class="MsoNormal"># tar -xvzf qe-6.0.tar.gz<o:p></o:p></p>
<p class="MsoNormal"># cd qe-6.0<o:p></o:p></p>
<p class="MsoNormal"># module add shared gcc blas/gcc intel/mkl fftw3/gcc openmpi/gcc<o:p></o:p></p>
<p class="MsoNormal"># ./configure --prefix=/cm/shared/apps/espresso/6.0<o:p></o:p></p>
<p class="MsoNormal"># make -j 48 all<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Not sure if we need to specify compiler options, but it looks like parallel/OpenMPI is enabled by default<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide.pdf">http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide.pdf</a><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal">In the same document, these are the example compiler options:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">./configure MPIF90=mpif90 FFLAGS="-O2 -assume byterecl" CC=gcc CFLAGS=-O3 LDFLAGS=-static<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">mpif90 is in the path:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">which mpif90<o:p></o:p></p>
<p class="MsoNormal">/???/???/???/openmpi/gcc/64/1.6.4/bin/mpif90<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">(??? are shown in email instead of actual path shown in shell)<o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:13.5pt;font-family:"Cambria",serif;color:black;background:white">Kind Regards</span><o:p></o:p></p>
<p class="MsoNormal" style="background:white"><i><span style="font-size:13.5pt;font-family:"Cambria",serif;color:fuchsia">Habib Ullah</span></i><span style="font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00B0F0;background:white">Ph.D Student in Renewable Energy,</span><span style="font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00B0F0">Environment and Sustainability Institute,</span><span style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00B0F0">College of Engineering, Mathematics and Physical Science,</span><span style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00B0F0">University of Exeter,</span><span style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00B0F0">Penryn Campus, Penryn, TR10 9FE, UK</span><span style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00B0F0">phone; +44(0)1326259320<br>
Phone +44 (0) 7540652183</span><span style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00B0F0">Email; hu203@exeter.ac.uk</span><span style="font-family:"Cambria",serif;color:#212121"> </span><span style="font-family:"Cambria",serif;color:#00B0F0"> </span><span style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00B0F0">web; http://emps.exeter.ac.uk/renewable-energy/staff/hu203</span><span style="font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p> </o:p></span></p>
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