[SIESTA-L] Plrho compilation problem
Hello Siesta users, I'm using: * Mandriva Linux 2008 * g95 compiler * Siesta 2.0.1 I've compiled these packages: * Siesta * Utils from Andre Postnikov (xv2xsf, ...) * General Utils (eig2dos, gnubands, ...) * xCrysDen package * JMol package using g95 Fortran compiler. I can now run Siesta and simulate the first two examples. And I can see the atoms in both xCrysDen and Jmol. As a next step, I tried to investigate electron density, total energy, wavefunctions, etc using plrho. So, I tried firstly using g95 (GNU Fortran) but it did not work for pgplot. Then, I've downloaded Intel Fortran Compiler and F77 compiler and tried the following with both of these compilers: * Downloaded and compiled pgplot5.2 (With g77 it is straightforward, and with ifc, I've modified the makefile (cheated it:))) * Tried to install plrho, but I couldn not in either case. So, the question is, Which compiler is ideal for this system to install pgplot and plrho? I've read some threads in the mail list, but could not have them working:( Any help is appreciated. Regards, John
Re: [SIESTA-L] Plrho compilation problem
Hello You have to use the same compiler for the utils and for siesta. Could you please post the error message? Best, Eduardo On 29/10/2008, at 18:17, Johnny Dry wrote: Hello Siesta users, I'm using: * Mandriva Linux 2008 * g95 compiler * Siesta 2.0.1 I've compiled these packages: * Siesta * Utils from Andre Postnikov (xv2xsf, ...) * General Utils (eig2dos, gnubands, ...) * xCrysDen package * JMol package using g95 Fortran compiler. I can now run Siesta and simulate the first two examples. And I can see the atoms in both xCrysDen and Jmol. As a next step, I tried to investigate electron density, total energy, wavefunctions, etc using plrho. So, I tried firstly using g95 (GNU Fortran) but it did not work for pgplot. Then, I've downloaded Intel Fortran Compiler and F77 compiler and tried the following with both of these compilers: * Downloaded and compiled pgplot5.2 (With g77 it is straightforward, and with ifc, I've modified the makefile (cheated it:))) * Tried to install plrho, but I couldn not in either case. So, the question is, Which compiler is ideal for this system to install pgplot and plrho? I've read some threads in the mail list, but could not have them working:( Any help is appreciated. Regards, John
Re: [SIESTA-L] Plrho compilation problem
*** I'm fairly confused now which compiler to use for using Siesta and Utils. Note: Siesta works fine now :) Thanks, Regards, ____ From: Eduardo Anglada <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Thursday, October 30, 2008 9:55:07 AM Subject: Re: [SIESTA-L] Plrho compilation problem Hello You have to use the same compiler for the utils and for siesta. Could you please post the error message? Best, Eduardo On 29/10/2008, at 18:17, Johnny Dry wrote: Hello Siesta users, I'm using: * Mandriva Linux 2008 * g95 compiler * Siesta 2.0.1 I've compiled these packages: * Siesta * Utils from Andre Postnikov (xv2xsf, ...) * General Utils (eig2dos, gnubands, ...) * xCrysDen package * JMol package using g95 Fortran compiler. I can now run Siesta and simulate the first two examples. And I can see the atoms in both xCrysDen and Jmol. As a next step, I tried to investigate electron density, total energy, wavefunctions, etc using plrho. So, I tried firstly using g95 (GNU Fortran) but it did not work for pgplot. Then, I've downloaded Intel Fortran Compiler and F77 compiler and tried the following with both of these compilers: * Downloaded and compiled pgplot5.2 (With g77 it is straightforward, and with ifc, I've modified the makefile (cheated it:))) * Tried to install plrho, but I couldn not in either case. So, the question is, Which compiler is ideal for this system to install pgplot and plrho? I've read some threads in the mail list, but could not have them working:( Any help is appreciated. Regards, John
Re: [SIESTA-L] Plrho compilation problem
`getarg_' f2kcli.o: In function `__f2kcli__command_argument_count': /home/bias/siesta-2.0.1/Src/f2kcli.F90:122: undefined reference to `iargc_' collect2: ld returned 1 exit status make: *** [denchar] Error 1 - Which vendor provided the f95 compiler? Once you know the vendor take a look at: /home/bias/siesta-2.0.1/Src/f2kcli_manual.txt In that file you can find howto compile the f2kcli module. Best, Eduardo *** I'm fairly confused now which compiler to use for using Siesta and Utils. Note: Siesta works fine now :) Thanks, Regards, From: Eduardo Anglada <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Thursday, October 30, 2008 9:55:07 AM Subject: Re: [SIESTA-L] Plrho compilation problem Hello You have to use the same compiler for the utils and for siesta. Could you please post the error message? Best, Eduardo On 29/10/2008, at 18:17, Johnny Dry wrote: Hello Siesta users, I'm using: * Mandriva Linux 2008 * g95 compiler * Siesta 2.0.1 I've compiled these packages: * Siesta * Utils from Andre Postnikov (xv2xsf, ...) * General Utils (eig2dos, gnubands, ...) * xCrysDen package * JMol package using g95 Fortran compiler. I can now run Siesta and simulate the first two examples. And I can see the atoms in both xCrysDen and Jmol. As a next step, I tried to investigate electron density, total energy, wavefunctions, etc using plrho. So, I tried firstly using g95 (GNU Fortran) but it did not work for pgplot. Then, I've downloaded Intel Fortran Compiler and F77 compiler and tried the following with both of these compilers: * Downloaded and compiled pgplot5.2 (With g77 it is straightforward, and with ifc, I've modified the makefile (cheated it:))) * Tried to install plrho, but I couldn not in either case. So, the question is, Which compiler is ideal for this system to install pgplot and plrho? I've read some threads in the mail list, but could not have them working:( Any help is appreciated. Regards, John
Re: [SIESTA-L] Plrho compilation problem
o.o sys.o > listsc.o atmparams.o atmfuncs.o atm_types.o m_memory.o radial.o > spher_harm.o basis_io.o basis_types.o pseudopotential.o chemical.o xml.o > files.o nag.o pxf.o \ > libfdf.a dc_lapack.a liblapack.a libblas.adc_lapack.a > liblapack.a libblas.a > f2kcli.o: In function `__f2kcli__get_command': > /home/bias/siesta-2.0.1/Src/f2kcli.F90:83: undefined reference to `iargc_' > /home/bias/siesta-2.0.1/Src/f2kcli.F90:87: undefined reference to `getarg_' > f2kcli.o: In function `__f2kcli__get_command_argument': > /home/bias/siesta-2.0.1/Src/f2kcli.F90:185: undefined reference to `iargc_' > /home/bias/siesta-2.0.1/Src/f2kcli.F90:199: undefined reference to > `getarg_' > /home/bias/siesta-2.0.1/Src/f2kcli.F90:212: undefined reference to > `getarg_' > f2kcli.o: In function `__f2kcli__command_argument_count': > /home/bias/siesta-2.0.1/Src/f2kcli.F90:122: undefined reference to `iargc_' > collect2: ld returned 1 exit status > make: *** [denchar] Error 1 > > - > > > Which vendor provided the f95 compiler? Once you know the vendor take a > look at: > /home/bias/siesta-2.0.1/Src/f2kcli_manual.txt In that file you can find > howto compile the > f2kcli module. > > Best, > Eduardo > > > > *** > I'm fairly confused now which compiler to use for using Siesta and Utils. > > Note: Siesta works fine now :) > > Thanks, > > Regards, > > -- > *From:* Eduardo Anglada <[EMAIL PROTECTED]> > *To:* SIESTA-L@listserv.uam.es > *Sent:* Thursday, October 30, 2008 9:55:07 AM > *Subject:* Re: [SIESTA-L] Plrho compilation problem > > > Hello > You have to use the same compiler for the utils and for siesta. > Could you please post the error message? > Best, > Eduardo > > On 29/10/2008, at 18:17, Johnny Dry wrote: > > Hello Siesta users, > > I'm using: > > * Mandriva Linux 2008 > * g95 compiler > * Siesta 2.0.1 > > I've compiled these packages: > > * Siesta > * Utils from Andre Postnikov (xv2xsf, ...) > * General Utils (eig2dos, gnubands, ...) > * xCrysDen package > * JMol package > > using g95 Fortran compiler. I can now run Siesta and simulate the first two > examples. And I can see the atoms in both xCrysDen and Jmol. > > As a next step, I tried to investigate electron density, total energy, > wavefunctions, etc using plrho. > > So, I tried firstly using g95 (GNU Fortran) but it did not work for > pgplot. Then, I've downloaded Intel Fortran Compiler and F77 compiler and > tried the following with both of these compilers: > > * Downloaded and compiled pgplot5.2 (With g77 it is straightforward, and > with ifc, I've modified the makefile (cheated it:))) > * Tried to install plrho, but I couldn not in either case. So, the > question is, > > *Which compiler is ideal for this system to install pgplot and plrho?* I've > read some threads in the mail list, but could not have them working:( > > Any help is appreciated. > > Regards, > John > > > > > > >
