<div dir="ltr">Hi,<br><br>I'm glad to hear that CP2K apparently also works on Windows. Maybe you could share your experiences by writting a short tutorial for the wiki?<br><br>Cheers,<br>Ole<br><br>Am Donnerstag, 12. März 2015 11:54:01 UTC+1 schrieb brhr:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">Hello,</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3"> </font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">The problem was settled.</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">I had used the archiver of Lhaplus which is very popular in Japan to unpack cp2k-2.6.0.tar.bz2.</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3"> </font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><span lang="EN-US"><font face="Times" color="#000000" size="3">Additional directories named PaxHeaders.XXXX and files were generated in the unpacked cp2k-2.6.0 directory and its subdirectories, the compilation failure of cp2k 2.6.0 seemed to be responsible for these files.</font></span><font face="ＭＳＰゴシック" color="#000000" size="3"> </font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3"> </font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">Instead of using Lhaplus, I used Cygwin command to unpack tar.bz2.</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">tar -xvf cp2k-2.6.0.tar.bz2</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3"> </font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">I made a definition file which named Cygwin-i686-gfortran-noflag.<wbr>sopt as follows,</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3"> </font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">CC<span> </span>= cc</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">CPP<span> </span>= </font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">FC<span> </span>= gfortran</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">LD<span> </span>= gfortran</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">AR<span> </span>= ar -r</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">CPPFLAGS = </font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">DFLAGS<span> </span>= -D__FFTSG</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">FCFLAGS<span> </span>= -O2 -ffast-math -funroll-loops -ftree-vectorize -ffree-form $(DFLAGS) </font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">LDFLAGS<span> </span>= $(FCFLAGS) </font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">LIBS<span> </span>=<span> </span>-llapack -lblas</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3"> </font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">,which is almost identical to Cygwin-i686-gfortran.sopt in cp2k-2.5.1/arch except absence of -D__FORTRAN and -march=native flags.</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">-D__FORTRAN may be unnecessary (as I read by an another thread in this group).</font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">I removed -march=native to run the cp2k.sopt on Windows PC which Cygwin is not installed. </font></span></p><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">After I did the following command operation, “make ARCH=Cygwin-i686-gfortran-<wbr>noflag VERSION=sopt”, cp2k.sopt and and other sopts were generated in exe directory. The cp2k.sopt seems to work fine.</font></span></p><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div dir="ltr"><div><font face="ＭＳＰゴシック" color="#000000" size="3"></font><p style="margin:0mm 0mm 0pt"><span lang="EN-US"><font face="Times" color="#000000" size="3">Regards.</font></span></p></div></div></blockquote></div></blockquote></div>