thanks Roberto. I also had to add statement "use parallel, only: IOnode" and include "parallel.o" in makefile and it seems to work now. thanks again.
Abhishek On Wed, Aug 15, 2012 at 6:09 AM, R.C.Pasianot <[email protected]> wrote: > > Hi Abhishek > > I think there remains to reflect the dependence of write_subs on m_dipol > (and whatever else you added) in the Makefile. > Try editing the Makefile by adding "m_dipol.o" to one of the lines that > begin with "write_subs.o: ". > > Regards, > > Roberto > > > > On Tue, 14 Aug 2012, Abhishek Asthana wrote: > > Hi Bartek, >> Thank you very much for your response. I included the electric dipole part >> of siesta_analysis.F file in siesta_write_forces subroutine (which is a >> part of write_subs.F file). I also included the "use m_dipol" statement in >> the siesta_write_forces subroutine. >> >> When I try to compile SIESTA code now, it is giving me an error: "Fatal >> Error: Can't open module file 'm_dipol.mod' for reading at (1): No such >> file or directory". >> >> Did you also get an error like this? >> >> Abhishek >> >> On Sat, Aug 4, 2012 at 2:04 AM, Bartek Szyja <[email protected]> wrote: >> >> Hi Abishek, >>> >>> For this purpose I've done very ugly hack of copying the dipole moment >>> printing code into the force printing subroutine. I am fully aware that >>> it could be done nicely, and would be both - easy and useful, but my >>> experience in Fortran is non existent ;) so I need to wait for others to >>> do so - if anybody could make a proper patch I'd be the first one to >>> apply it before compilation :) >>> >>> Anyway - my approach was to find the end of siesta_write_forces >>> subroutine (around 675-th line of write_subs.F file) and put there the >>> part concerning electric dipole from siesta_analysis.F file. I also had >>> to add the "use m_dipol" statement. that's all - crude, but worked for >>> me. >>> >>> Cheers, >>> Bartek >>> >>> >>> >>> On Fri, 2012-08-03 at 17:52 +0200, Abhishek Asthana wrote: >>> >>>> Hello, >>>> >>>> I am using the SIESTA code to observe how dipole moments of various >>>> polar organic compounds change during the course of an AIMD >>>> simulation. For this purpose, I need to display the dipole moment at >>>> each step. I program in fortran-77 and C, but have little experience >>>> with fortran-95 and I’m having trouble modifying the code. >>>> >>>> >>>> >>>> I have gotten this far: After the last MD step, the siesta.F code >>>> calls on siesta_analysis.F, which has a few dipole related piece of >>>> code which prints the dipole, and the siesta_analysis.F calls on >>>> another code dhscf.F, which probably accepts and updates “dipol” >>>> variable. This then probably calls the dipole.F code to calculate >>>> dipole. >>>> >>>> >>>> >>>> I’m having trouble putting this all together and inferring how to >>>> include this dipole moment calculation inside the main loop >>>> in siesta.F (which calls on siesta_forces and siesta_move). Can >>>> someone help me with this? >>>> >>>> >>>> >>>> Thanks! >>>> >>>> Abhishek >>>> >>>> >>> >>> >>>
