<div dir="ltr">Thank you David, I will see this arch file and will try to compile cp2k (after modifying the file). I think I was getting this Cholesky error when I was trying to compile cp2k first with intel compilers.<div>Will be back soon with more specific details.</div><div>Thank you once again,</div><div>Aman</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Apr 14, 2016 at 10:55 PM, DEC014 <span dir="ltr"><<a href="mailto:dcoss...@gmail.com" target="_blank">dcoss...@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">Aman,<div><br></div><div>I have received very similar errors before on Cray machines (most recently a few Cray XC40 and XC30 machines). Are you getting a Cholesky Error along the lines of "Cholesky decompose failed: the matrix is not positive definite or ill-conditioned" in your output files (not the error files)? My problems occurred when I tried statically linking Intel MKL libraries for the BLAS, LAPACK, SCALAPACK, and BLACS libraries. Even when I did not use the Cray cc wrapper to exclude any conflicts from Libsci_gnu_49 I was still getting the error. </div><div><br></div><div>I see you are not using MKL libraries, but you might want to try a different version of LibSci Module. Also, are you compiling in the Batch Nodes or Compute nodes? I've had programs that misbehave when they aren't compiled inside the batch nodes. To compile in a batch node, submit an interactive PBS job (qsub -I -A <Allocation> -q debug -l select=1:ncpus=24:mpiprocs=24 -l walltime=0:30:00 -N cp2k_build -j oe -j cp2k.oe) of course you'll have to change ncpus and mpiprocs to your Cray's processors. When building inside Batch Nodes, please do not use more than 4 cpus for make (make -j 4). These Batch nodes are really the PBS MOM nodes that dole out the PBS tasks to the compute nodes and Admins can get angry when you overload them. I have attached the Architecture file that worked for me for my Cray XC40 build, of course this is for POPT and you'd have to make the necessary changes to build a Hybrid Executable.</div><div><br></div><div>Regards,</div><div>David <span class=""><br><br>On Thursday, April 14, 2016 at 5:38:10 AM UTC-4, Aman Jindal wrote:</span><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><span class=""><div dir="ltr">Yeah I did that. Now, once more I am trying to compile plumed again and then cp2k (without this flag).<div>Hope it will work. </div><div>Thank you</div></div></span><div><div class="h5"><div><br><div class="gmail_quote">On Thu, Apr 14, 2016 at 2:53 PM, Alfio Lazzaro <span dir="ltr"><<a rel="nofollow">alfi...@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">Interesting, there must something before the error you are mentioning. Have you make "clean" of CP2K before recompiling it with the flag?<span><font color="#888888"><div><br></div></font></span><div><span><font color="#888888">Alfio</font></span><span><br><br>On Thursday, April 14, 2016 at 9:10:28 AM UTC+2, Aman Jindal wrote:</span><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><span><div dir="ltr">Hello Alfio,<div>Thanks your valuable response. I tried compiling cp2k after removing the flag "-mavx" , but I am getting the following error:</div><div><div>collect2: error: ld returned 1 exit status</div></div><div><br></div><div>Plumed was compiled using the following commands:</div><div>1) ./configure CXX=CC CC=cc F77=ftn F90=ftn --prefix=/path/for/exe --enable-mpi</div><div>2) make</div><div>3) make install</div><div><br></div><div>Aman</div><div><br></div></div></span><div><div><div><br><div class="gmail_quote">On Wed, Apr 13, 2016 at 4:52 PM, Alfio Lazzaro <span dir="ltr"><<a rel="nofollow">alfi...@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">Dear Aman,<div>in your arch file I see that you are using "-mavx" flag. Could you remove it and try to recompile? Your error message says that there is something wrong with the flags used for the compilation (I assume the vector instructions), and from your last email it is seems that there is something wrong with PLUMED. Do you know how it was compiled?<br></div><div><br></div><div>Alfio</div><div><span><br><br>Il giorno mercoledì 13 aprile 2016 11:55:02 UTC+2, Aman Jindal ha scritto:</span><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><span><div dir="ltr"><div><div><div><div>Hello Samuel Andermatt,<br></div>I found that this error is coming only if I am compiling CP2K(version 3.0) with plumed (version 2.2.1). Because I compiled cp2k with and without plumed today using CRAY-XC30-gfortran.psmp (this time without cuda) arch file. Now without plumed, it is working fine, but with plumed it is giving the same error (mentioned earlier).<br><br></div>Do you have any idea how can I resolve this issue..<br><br></div>Thank you,<br></div>Aman<br></div></span><div><br><div class="gmail_quote"><span>On Tue, Apr 12, 2016 at 6:36 PM, Aman Jindal <span dir="ltr"><<a rel="nofollow">amanj...@gmail.com</a>></span> wrote:<br></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span><div dir="ltr"><div>Hi, I used CRAY-XC30-gfortran-cuda.psmp arch file and I have gcc-5.2.0 version. Attached is the modified arch file.</div><div>Thank you<br>On Tuesday, April 12, 2016 at 6:21:25 PM UTC+5:30, Samuel Andermatt wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Which arch file did you use and which compiler version do you have?<br></div></blockquote></div></div></span><div><div><span>
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