Re: [SIESTA-L] the problem in compiling rho2xsf.f
Dear Andrei Postnikov: I am sorry about mistaking the means of the error notes. I extract the tar.gz into a new clean directory and "make" again, it works. You have given out the correct anwsers, but I had not get it. I greatly apprecite your indefatigable reply. Best regards Jianwei Wei
Re: [SIESTA-L] the problem in compiling rho2xsf.f
Dear Jianwei Wei, the problem is that you mix up different versions of Sies2xsf in the same directory, notably subroutine test_ani appears in the file test_md.f of the old version and test_ani.f of the new version. I don't know which other problems might follow. Try to compile the new version in a clean directory. Best regards Andrei Postnikov >> Dear Andrei Postnikov: > > Thank you very much for your kindly reply. certainly, want compile the > rho2xsf as a standalone code for converting SIESTA results (structure, > charge densities, molecular dynamics, phonons, Fermi surfaces) for > vizualization with XCrySDen . > I have updated the Sies2xsf from the address and copy them to > /Util/Contrib/APostnikov. whem I compile it using "make" , the system > notes: > ifort -mp1 -O3 -pc80 -prec_div -w -c -o opnout.o opnout.f > ifort -mp1 -O3 -pc80 -prec_div -w -o eig2bxsf eig2bxsf.o inver3.o opnout.o > ifort -mp1 -O3 -pc80 -prec_div -w -o xv2xsf xv2xsf.o opnout.o > ifort -mp1 -O3 -pc80 -prec_div -w -c -o test_ani.o test_ani.f > ifort -mp1 -O3 -pc80 -prec_div -w -o md2axsf md2axsf.o makebox.o > fillbox.o > inver3.o hit.o opnout.o test_ani.o test_md.o wraxsf1.o wraxsf2.o > test_md.o: In function `test_ani': > /home/redsky/tools/siesta-2.0.2/Util/Contrib/APostnikov/test_md.f:88: > multiple definition of `test_ani_' > test_ani.o:test_ani.f:(.text+0x0): first defined here > it is obbiously that the codes have not been compiled, but i have no > idea about what to do. So that I try the "ifort -o rho2xsf rho2xsf.f" > agin > , the similar error come: >fortcom: Warning: rho2xsf.f, line 75: The STATUS= specifier has the > value > SCRATCH, the FILE= specifier will be ignored in the OPEN statement. > ['tmpfil'] > open (is1, file='tmpfil',form='formatted',status='scratch') > --^ > rho2xsf.f(191): (col. 15) remark: LOOP WAS VECTORIZED. > /tmp/ifort2VxzeF.o: In function `MAIN__': > rho2xsf.f:(.text+0x680): undefined reference to `test_xv_' > rho2xsf.f:(.text+0xa80): undefined reference to `read_xv_' > rho2xsf.f:(.text+0xa95): undefined reference to `inver3_' > rho2xsf.f:(.text+0xacb): undefined reference to `makebox_' > rho2xsf.f:(.text+0xadc): undefined reference to `inver3_' > rho2xsf.f:(.text+0xb7e): undefined reference to `fillbox_' > rho2xsf.f:(.text+0x235e): undefined reference to `intpl04_' > I am node sure whether the error come from the systems envionment > variables, > I still an new user about linux. > > Best Regards > Jianwei Wei >
Re: [SIESTA-L] the problem in compiling rho2xsf.f
> > Dear Andrei Postnikov: Thank you very much for your kindly reply. certainly, want compile the rho2xsf as a standalone code for converting SIESTA results (structure, charge densities, molecular dynamics, phonons, Fermi surfaces) for vizualization with XCrySDen . I have updated the Sies2xsf from the address and copy them to /Util/Contrib/APostnikov. whem I compile it using "make" , the system notes: ifort -mp1 -O3 -pc80 -prec_div -w -c -o opnout.o opnout.f ifort -mp1 -O3 -pc80 -prec_div -w -o eig2bxsf eig2bxsf.o inver3.o opnout.o ifort -mp1 -O3 -pc80 -prec_div -w -o xv2xsf xv2xsf.o opnout.o ifort -mp1 -O3 -pc80 -prec_div -w -c -o test_ani.o test_ani.f ifort -mp1 -O3 -pc80 -prec_div -w -o md2axsf md2axsf.o makebox.o fillbox.o inver3.o hit.o opnout.o test_ani.o test_md.o wraxsf1.o wraxsf2.o test_md.o: In function `test_ani': /home/redsky/tools/siesta-2.0.2/Util/Contrib/APostnikov/test_md.f:88: multiple definition of `test_ani_' test_ani.o:test_ani.f:(.text+0x0): first defined here it is obbiously that the codes have not been compiled, but i have no idea about what to do. So that I try the "ifort -o rho2xsf rho2xsf.f" agin , the similar error come: fortcom: Warning: rho2xsf.f, line 75: The STATUS= specifier has the value SCRATCH, the FILE= specifier will be ignored in the OPEN statement. ['tmpfil'] open (is1, file='tmpfil',form='formatted',status='scratch') --^ rho2xsf.f(191): (col. 15) remark: LOOP WAS VECTORIZED. /tmp/ifort2VxzeF.o: In function `MAIN__': rho2xsf.f:(.text+0x680): undefined reference to `test_xv_' rho2xsf.f:(.text+0xa80): undefined reference to `read_xv_' rho2xsf.f:(.text+0xa95): undefined reference to `inver3_' rho2xsf.f:(.text+0xacb): undefined reference to `makebox_' rho2xsf.f:(.text+0xadc): undefined reference to `inver3_' rho2xsf.f:(.text+0xb7e): undefined reference to `fillbox_' rho2xsf.f:(.text+0x235e): undefined reference to `intpl04_' I am node sure whether the error come from the systems envionment variables, I still an new user about linux. Best Regards Jianwei Wei
Re: [SIESTA-L] the problem in compiling rho2xsf.f
> Dear all, > when i compiling the rho2xsf.f , there are somr error notes: > > rho2xsf.f(160): (col. 15) remark: LOOP WAS VECTORIZED. > /tmp/ifortiXeCLr.o: In function `MAIN__': > rho2xsf.f:(.text+0x753): undefined reference to `test_xv_' > rho2xsf.f:(.text+0xb53): undefined reference to `read_xv_' > rho2xsf.f:(.text+0xb68): undefined reference to `inver3_' > rho2xsf.f:(.text+0xb9e): undefined reference to `makebox_' > rho2xsf.f:(.text+0xbaf): undefined reference to `inver3_' > rho2xsf.f:(.text+0xc3a): undefined reference to `fillbox_' > rho2xsf.f:(.text+0x2244): undefined reference to `intpl04_' > But I can run the siesta very well in the systems. > my system is ubuntu 9.04 desktop amd64, the compiler is ifort, Would you > please help me? > > Best Regards > > wei Dear Wei: it seems that you tried to compile rho2xsf as a standalone code, and there are so many unsatisfied links to subroutines which are provided along with the main code. You should better compile it using "make" (after changing the compiler options in Makefile if necessary) Check if you get an updated version from http://www.home.uni-osnabrueck.de/apostnik/download.html -> Sies2xsf (it has not been actualized since long, but the version provided along with the Siesta distribution is really very old). Best regards Andrei Postnikov
