<div dir="ltr">Sorry that I forget the attach the Make.sys file in the previous mail. Here it is<div><div>#########################################################################</div><div>#</div><div># System-dependent definitions for Linux.</div><div>#</div><div># EDIT ACCORDING TO YOUR OWN NEEDS !!!</div><div>#</div><div>########################################################################</div><div><br></div><div>#------------------------------------------------------------------------</div><div># if you have a GNU make it is better to set the MAKE variable to point</div><div># to gnu make</div><div>#------------------------------------------------------------------------</div><div>MAKE = make</div><div><br></div><div>#------------------------------------------------------------------------</div><div># compilers & flags</div><div>#------------------------------------------------------------------------</div><div>CFLAGS = -ansi -funroll-loops -fPIC -DUSE_FONTS </div><div>CC = gcc</div><div>#LDLIB = -ldl</div><div>MATH = -lm</div><div><br></div><div>FFLAGS = -O2</div><div>FC = gfortran</div><div><br></div><div>#-------------------------------------------</div><div>#debug options</div><div>#CFLAGS = -ansi -g -fPIC</div><div>#-------------------------------------------</div><div><br></div><div><br></div><div>#------------------------------------------------------------------------</div><div># X-libraries & include files</div><div>#</div><div># for STATIC compilation one should add: -lpthread</div><div>#------------------------------------------------------------------------</div><div>X_LIB = -L/usr/X11R6/lib -lXmu -lX11 -lXext</div><div>X_INCDIR = -I/usr/X11R6/include</div><div><br></div><div><br></div><div>###</div><div>### use EITHER THIS:</div><div>###</div><div><br></div><div>#-Possibility-1----------------------------------------------------------</div><div>##</div><div>## If you want to use your own libraries and include files,</div><div>## then set *_LIB and *_INCDIR variables below accordingly:</div><div>##</div><div>##------------------------------------------------------------------------</div><div><br></div><div>#COMPILE_TCLTK = no</div><div>#COMPILE_MESA = no</div><div><br></div><div>#</div><div>## Libraries</div><div>#</div><div>#TK_LIB = -ltk8.5</div><div>#TCL_LIB = -ltcl8.5</div><div>#GLU_LIB = -lGLU</div><div>#GL_LIB = -lGL</div><div><br></div><div>#</div><div># Include directories</div><div>#</div><div>#TCL_INCDIR = </div><div>#TK_INCDIR = </div><div>#GL_INCDIR = </div><div><br></div><div>#------------------------------------------------------------------------</div><div><br></div><div>###</div><div>### or THAT:</div><div>###</div><div><br></div><div><br></div><div>#-Possibility-2----------------------------------------------------------- </div><div>#</div><div># XCRYSDEN package may contain the tcl, tk & Mesa sources !!!</div><div># If you would like to compile and use these then uncomment below lines and</div><div># comment lines "Possibility-1" (see above).</div><div>#</div><div>#------------------------------------------------------------------------</div><div><br></div><div> COMPILE_TCLTK = yes</div><div> COMPILE_MESA = yes</div><div># </div><div># #</div><div># # Do we want a shared library version of Tcl/Tk/Mesa or static?</div><div># # If we want shared then set the following flags to: --enable-shared</div><div># # else set the following flag to: --disable-shared</div><div># #</div><div> TCLTK_OPTIONS = --enable-shared</div><div> MESA_TARGET = linux</div><div># </div><div># #</div><div># # Libraries (dynamic loading)</div><div># # for shared linking the libraries postfix should be .so</div><div># # for static linking the libraries postfix should be .a</div><div># #</div><div> TCL_LIB = -L$(TOPDIR)/external/lib -ltcl$(TCL_VER2)</div><div> TK_LIB = -L$(TOPDIR)/external/lib -ltk$(TCL_VER2)</div><div> GLU_LIB = -L$(TOPDIR)/external/lib -lGLU</div><div> GL_LIB = -L$(TOPDIR)/external/lib -lGL</div><div># </div><div># #</div><div># # Include directories</div><div># #</div><div> TCL_INCDIR = -I$(TOPDIR)/external/src/tcl$(TCL_VER3)/generic</div><div> TK_INCDIR = -I$(TOPDIR)/external/src/tk$(TCL_VER3)/generic</div><div> GL_INCDIR = -I$(TOPDIR)/external/include </div><div><br></div><div>#------------------------------------------------------------------------</div></div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-09-21 18:03 GMT+08:00 lung Fermin <span dir="ltr"><<a href="mailto:ferminlung@gmail.com" target="_blank">ferminlung@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Thanks Dr Kroeker for the information. I downloaded the source code and compile the files in /F/ directory by running make. <br></div><div><br></div><div>The following is the screen output:</div><div><div>cd SRC_spaghetti; make</div><div>make[1]: Entering directory `/media/sf_vmshared/XCrySDen-1.5.24-src-all/F/SRC_spaghetti'</div><div>make[1]: Nothing to be done for `default'.</div><div>make[1]: Leaving directory `/media/sf_vmshared/XCrySDen-1.5.24-src-all/F/SRC_spaghetti'</div><div>gfortran -O2 -o gengeom gengeom.o multhexa.o multatom.o box.o ttcplane.o readf1.o auxil.o wigner.o wigner12d.o convexhull.o p2c.o</div><div>gfortran -O2 -o calplane calplane.o </div><div>gfortran -O2 -o atomlab atomlab.o readXYZ.o readf1.o auxil.o</div><div>gfortran -O2 -o recvec recvec.o auxil.o </div><div>gfortran -O2 -o str2xcr str2xcr.o auxil.o</div><div>gfortran -O2 -o fracCoor fracCoor.o auxil.o readf1.o</div><div>gfortran -O2 -o multislab multislab.o readf1.o auxil.o writeftn34.o</div><div>gfortran -O2 -o ftnunit ftnunit.o</div><div>gfortran -O2 -o savestruct savestruct.o readf1.o auxil.o </div><div>gfortran -O2 -o kPath kPath.o getintcoor.o auxil.o readf1.o </div><div>gfortran -O2 -o pwKPath pwKPath.o auxil.o readf1.o </div><div>gfortran -O2 -o fhi_inpini2ftn34 fhi_inpini2ftn34.o</div><div>gfortran -O2 -o fhi_coord2xcr fhi_coord2xcr.o</div><div>gfortran -O2 -o wn_readbands wn_readbands.o SRC_spaghetti/get_k.o SRC_spaghetti/get_ei.o</div><div>gfortran -O2 -o wn_readbakgen wn_readbakgen.o</div><div>gfortran -O2 -o pwi2xsf_old pwi2xsf_old.o pwError.o pwLatgen.o</div><div>gfortran -O2 -o pwi2xsf pwi2xsf.o pwError.o pwLatgen.o</div><div>gfortran -O2 -o fsReadBXSF fsReadBXSF.o auxil.o wigner.o convexhull.o</div><div>gfortran -O2 -o cube2xsf cube2xsf.o</div><div>for prog in gengeom calplane atomlab recvec str2xcr fracCoor multislab savestruct ftnunit kPath pwKPath fhi_inpini2ftn34 fhi_coord2xcr wn_readbands wn_readbakgen pwi2xsf pwi2xsf_old fsReadBXSF cube2xsf; do \</div><div><span style="white-space:pre-wrap"> </span>if test -x $prog.exe ; then mv $prog.exe ../bin ; \</div><div><span style="white-space:pre-wrap"> </span>elif test -x $prog ; then mv $prog ../bin ; fi; \</div><div><span style="white-space:pre-wrap"> </span>done</div></div><div><br></div><div>The stdout didn't give any warning or error messages but I am doubt that the codes have been compiled properly.. The <span style="font-size:17.5px">wn_readbakgen.o file has a size much smaller than the old one..., and after I copied it into /XCrySDen-1.5.25-bin-semishared/bin and try again, the error was still there.</span></div><div><span style="font-size:17.5px"><br></span></div><div><span style="font-size:17.5px">I am using the </span><span style="font-size:17.5px">1.5.25 semishared version on the cluster. I downloaded the source code ver 1.5.24 with libraries included and do compilation on a ubuntu system in virtualbox with gfortran. </span><span style="font-size:17.5px">Please find in attached for the Make.sys file. Would you please give me some suggestions.. Thanks.</span></div><span class="HOEnZb"><font color="#888888"><div><span style="font-size:17.5px"><br></span></div><div><span style="font-size:17.5px">Fermin </span></div></font></span></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">2015-09-18 18:31 GMT+08:00 Martin Kroeker <span dir="ltr"><<a href="mailto:martin@ruby.chemie.uni-freiburg.de" target="_blank">martin@ruby.chemie.uni-freiburg.de</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span>> I am using the semishared distribution of Xcrysden. Are there any ways to<br>
> increase the band number parameter in this distribution? The cluster that I<br>
</span>As it is a fixed size limit in the wn_readbakgen executable, you will<br>
have to recompile that - but you could do this on some generic linux box<br>
(or ask someone to do it for you) and just copy the new wn_readbakgen<br>
onto your cluster<br>
<div><div><br>
--<br>
Dr. Martin Kroeker <a href="mailto:martin@ruby.chemie.uni-freiburg.de" target="_blank">martin@ruby.chemie.uni-freiburg.de</a><br>
c/o Prof.Dr. Caroline Roehr<br>
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg<br>
<br>
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