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<p class="MsoNormal">Hello.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">In an attempt to do geometry optimization for a molecular crystal<o:p></o:p></p>
<p class="MsoNormal">and using a simple script to screen possible ecutwfc values. Prior to relaxation.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="font-family:"Times New Roman","serif"">For cygwin installation compiling using :<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New Roman","serif"">./configure ARCH=cygwin
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New Roman","serif"">make all<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New Roman","serif"">running pw.x in serial mode.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">get memory allocation errors for systems with larger ecutwfc values..
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">this did not occur for the same executables compiled on my linux redhat system (which has less memory and slower cores)
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">the calcualtions will run but they take much longer.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">this means I cannot screen the values properly (or do a proper calculation) using the windows machine (this actually has more memory and more cores).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">I am not sure this helps but what I noticed is that the stack size limits were different :<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">On cygwin
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">$ ulimit -a<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">core file size (blocks, -c) unlimited<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">data seg size (kbytes, -d) unlimited<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">file size (blocks, -f) unlimited<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">open files (-n) 256<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">pipe size (512 bytes, -p) 8<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">stack size (kbytes, -s) 2034<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">cpu time (seconds, -t) unlimited<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">max user processes (-u) 256<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;font-family:"Lucida Console"">virtual memory (kbytes, -v) 2097152</span><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">On red hat
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">% limit<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">cputime unlimited<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">filesize unlimited<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">datasize unlimited<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">stacksize 10240 kbytes<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">coredumpsize 0 kbytes<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">memoryuse unlimited<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">vmemoryuse unlimited<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">descriptors 1024<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">memorylocked 32 kbytes<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console"">maxproc 36864<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console""><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:9.0pt;font-family:"Lucida Console""><o:p> </o:p></span></p>
<p class="MsoNormal">However it turns out on cygwin you cannot actually change the limits.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Does anyone know a possible compiler option to allow the executables to properly access the memory resources
<o:p></o:p></p>
<p class="MsoNormal"> or will I be forced to parallelize just because I am trying to use cygwin for the job ?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Regards, <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="font-family:"Times New Roman","serif"">Eric J. Chan<o:p></o:p></span></p>
<p class="MsoNormal"><i><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">Research Investigator<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">Materials Science<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">Drug Product Science & Technology<o:p></o:p></span></i></p>
<p class="MsoNormal"><span style="font-size:4.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">Bristol-Myers Squibb R&D<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">1 Squibb Drive<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">New Brunswick, NJ 08903<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">Tel: (732) 227-7132<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">Email:
<a href="mailto:eric.chan@bms.com"><span style="color:blue">eric.chan@bms.com</span></a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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