[CPMD-list] Compilation of cpmd2cube

[kohsj at ihpc.a-star.edu.sg]

Dear all,

Thank you very much for all your helpful replies.  I'm using IBM p690 AIX 5L v.5.1 (Dr. Kohlmeyer is right).  I've followed your instructions to delete and replace the necessary flags, and the "object files".  What was left with is this:

.SUFFIXES: .o .F90

## IBM / AIX
FC	= xlf90 
FFLAGS	= -WF,"-D__AIX,-DFFT_ESSL" -qsuffix=cpp=F90 -O3 -qarch=pwr2 -qtune=pwr2
LFLAGS	= -O2 -qtune=pwr2 -bmaxdata:1500000000 -bmaxstack:1500000000
LIBS	=  -L/rzu/aix/lib -lessl
#LIBS	= -L${HOME}/lib/fftw/lib -lfftw-double

##############

EXE	= cpmd2cube

#############################

$(EXE):	
	$(FC) -o $(EXE) $(LFLAGS) $(LIBS)

.F90.o:
	$(FC) -c $(FFLAGS) $*.F90

clean: 
	rm -f *.o *.mod


I've removed the ones for CRAY, HITACHI etc...  upon recompiling, the following message came out:


xlf90  -o cpmd2cube -O2 -qtune=pwr2 -bmaxdata:1500000000 -bmaxstack:1500000000 l
ld: 0711-317 ERROR: Undefined symbol: .main                                     
ld: 0711-345 Use the -bloadmap or -bnoquiet option to obtain more information.  
make: *** [cpmd2cube] Error 8                                                   



What was wrong?  Thanks again :).


Adrian.





----- Original Message -----
From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
Date: Tuesday, May 25, 2004 3:06 pm
Subject: Re: [CPMD-list] Compilation of cpmd2cube

 
 On Tue, 25 May 2004 kohsj at ihpc.a-star.edu.sg wrote:
 
 AK> Dear Sir,
 AK> 
 AK> Thanks a lot for clarifying on the compilation part.  I managed to
 AK> compile the cpmd2cube by simply typing "make" within the
 AK> "cpmd2cube-v0.1.1" folder (with no changes made to the cpmd2cube
 AK> "Makefile").
 AK> 
 AK> Afterwhich, I've tried to convert the binary DENSITY file generated
 AK> from the h2o exercise (this is in order to display the Kohn-Sham
 AK> Orbitals), using the following command:
 AK> 
 AK> > ./cpmd2cube DENSITY
 AK> 
 AK> The following error message came out:
 AK> 
 AK> Illegal instruction (core dumped)
 
 that usually means you have compiled for the wrong platform.
 my guess is, you are running on an AIX machine, right?
 
 if yes, please remove the -qarch=pwr2 flags,
 replace -lesslp2 with -lessl, delete all object files,
 and recompile.
 
 oh and olegs comment about havin to use -dens or -rho 
 applies as well.
 
 axel.
 
 AK> 
 AK> Why is this so?  The manual (S. 10.1.2) mentioned the conversion of
 AK> WANNIER files only, am I missing or misinterpreting anything?  
 ThanksAK> for your attention.
 AK> 
 AK> 
 AK> Adrian
 AK> 
 
 -- 
 
 
 =======================================================================
 Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
 Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
 Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
 D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
 =======================================================================
 
 
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