<div dir="ltr">Dear Jana,<div><br></div><div> I'm sorry this depresses you, but at the beginning of this week I was in Nove Hrady, we managed to compile CP2K in about 15 minutes at the metacentre and it looked as if people at the nano-CP2K-tutorial were also able to run the code in the batch system. Probably some one who was present can help you - maybe Babak Minofar (working in Nove Hrady) or so can forward you to the people who started running the code in the batch system. It could be that some regtests will fail, but at least the first test runs they made were successful.</div>
<div><br></div><div> Greetings,</div><div><br></div><div> apsi</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/3/17 Jana <span dir="ltr"><<a href="mailto:jahodov...@gmail.com" target="_blank">jahodov...@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<div><br></div><div>I am really ruined by hearing that someone at metacentrum experienced no difficulties while compiling and running cp2k. </div>
<div>I spent 4 full weeks in January trying to manage it, finally I (thought I) succeeded using intel compiler and advices from this forum</div><div><br></div><blockquote style="margin:0 0 0 40px;border:none;padding:0px">
<div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><font color="#999999">INTEL_MKL = $MKLROOT<br>INTEL_INC = $(INTEL_MKL)/include/fftw<br>
INTEL_LIB = $(INTEL_MKL)/lib/intel64<br>CC = cc<br>CPP =<br>FC = mpiifort<br>LD = mpiifort<br>AR = ar -r<br>DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 -D__LIBINT<br>
CPPFLAGS =<br>FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O3 -xW -heap-arrays 64 -funroll-loops -fpp -free<br>FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xW -heap-arrays 64 -fpp -free<br>LDFLAGS = $(FCFLAGS) -I$(INTEL_INC)<br>LIBS = -L$(INTEL_LIB) -lmkl_blas95_lp64 -lmkl_lapack95_lp64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -L/home/mathausj/fftw3xf -lfftw3xf_intel -L/home/mathausj/libint/lib -lderiv -lint -lstdc++<br>
<br><br><br><br>OBJECTS_ARCHITECTURE = machine_intel.o<br><br>graphcon.o: graphcon.F<br> $(FC) -c $(FCFLAGS2) $<</font></blockquote></div><div><font color="#999999"><br></font></div></blockquote><div><font color="#999999"><br>
</font></div><div> but during regtests and later I discovered occasional errors in run and I haven't really managed to get cp2k to run properly. </div><div>So that's why I asked the other user for help but what he did was compiling it himself and letting me cp bin and lib folders so here I am not really having any idea about the version of openmpi he used or anything else regarding his procedure (he just said the openmpi in /software is old and didn't work)</div>
<div><br></div><div>Thanks a lot for your advices and folder access, tho you used gfortran which I tried and didn't succeed to compile cp2k, but I guess trying to compile the programme all over again is the only way now, even if I still don't get how is that possible that from that user's account it just works.</div>
<div><br></div><div><br></div><div>Regarding $go - I use it to redirect there PBS commandst and in the end I do </div><div>qsub -q short -l walltime=1:00:00 -l nodes=2:ppn=2 -l mem=2gb ./$go</div><div><br></div><div>splitting of the last echo actually gives me a bunch of errors</div>
<span class="HOEnZb"><font color="#888888">
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</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br>-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari P Seitsonen / <a href="mailto:Ari.P.S...@iki.fi">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/">http://www.iki.fi/~apsi/</a><br>
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