[CPMD-list] Compilation of cpmd2cube

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

Dr. Axel,

I've used the attached "Makefile" to recompile.  The following message appeared after "make" command was given:


make: *** No rule to make target `kinds.F', needed by `kinds.o'.  Stop.


Is there anything amiss?  Thanks!


Adrian.




----- Original Message -----
From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
Date: Tuesday, May 25, 2004 5:01 pm
Subject: Re: [CPMD-list] Compilation of cpmd2cube

 On Tue, 25 May 2004 kohsj at ihpc.a-star.edu.sg wrote:
 
 AK> Dear all,
 AK> 
 AK> Thank you very much for all your helpful replies.  I'm using IBM 
 p690AK> AIX 5L v.5.1 (Dr. Kohlmeyer is right).  I've followed your
 AK> instructions to delete and replace the necessary flags, and the
 AK> "object files".  What was left with is this:
 
 noooooo. you should delete the .o files in your compile directory not
 in the makesfile. hrmph, i always forget to word my replies 
 carefully...
 please try the attached makefile. this is for a newer version of
 cpmd2cube, but it should work nevertheless
 
 axel.
 
 AK> 
 AK> .SUFFIXES: .o .F90
 AK> 
 AK> ## IBM / AIX
 AK> FC	= xlf90 
 AK> FFLAGS	= -WF,"-D__AIX,-DFFT_ESSL" -qsuffix=cpp=F90 -O3 -
 qarch=pwr2 -qtune=pwr2
                                                                ^^^^^^^
                                              this is the main 
 culprit. 
    you have a power4 cpu in your machine, yet you tell the compiler 
 to 
    compiler for power2 (exclusively)
 
 AK> LFLAGS	= -O2 -qtune=pwr2 -bmaxdata:1500000000 -bmaxstack:1500000000
                      ^^^^^^^^^^ 
                       this is wrong but not
 AK> LIBS	=  -L/rzu/aix/lib -lessl
 AK> #LIBS	= -L${HOME}/lib/fftw/lib -lfftw-double
 AK> 
 AK> ##############
 AK> 
 AK> EXE	= cpmd2cube
 AK> 
 AK> #############################
 AK> 
 AK> $(EXE):	
 AK> 	$(FC) -o $(EXE) $(LFLAGS) $(LIBS)
 AK> 
 AK> .F90.o:
 AK> 	$(FC) -c $(FFLAGS) $*.F90
 AK> 
 AK> clean: 
 AK> 	rm -f *.o *.mod
 AK> 
 AK> 
 AK> I've removed the ones for CRAY, HITACHI etc...  upon 
 recompiling, the following message came out:
 AK> 
 AK> 
 AK> xlf90  -o cpmd2cube -O2 -qtune=pwr2 -bmaxdata:1500000000 -
 bmaxstack:1500000000 l
 AK> ld: 0711-317 ERROR: Undefined symbol: .main                      
               
 AK> ld: 0711-345 Use the -bloadmap or -bnoquiet option to obtain 
 more information.  
 AK> make: *** [cpmd2cube] Error 8                                    
               
 AK> 
 AK> 
 AK> 
 AK> What was wrong?  Thanks again :).
 AK> 
 AK> 
 AK> Adrian.
 AK> 
 AK> 
 AK> 
 AK> 
 AK> 
 AK> ----- Original Message -----
 AK> From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
 AK> Date: Tuesday, May 25, 2004 3:06 pm
 AK> Subject: Re: [CPMD-list] Compilation of cpmd2cube
 AK> 
 AK>  
 AK>  On Tue, 25 May 2004 kohsj at ihpc.a-star.edu.sg wrote:
 AK>  
 AK>  AK> Dear Sir,
 AK>  AK> 
 AK>  AK> Thanks a lot for clarifying on the compilation part.  I 
 managed to
 AK>  AK> compile the cpmd2cube by simply typing "make" within the
 AK>  AK> "cpmd2cube-v0.1.1" folder (with no changes made to the 
 cpmd2cubeAK>  AK> "Makefile").
 AK>  AK> 
 AK>  AK> Afterwhich, I've tried to convert the binary DENSITY file 
 generatedAK>  AK> from the h2o exercise (this is in order to display 
 the Kohn-Sham
 AK>  AK> Orbitals), using the following command:
 AK>  AK> 
 AK>  AK> > ./cpmd2cube DENSITY
 AK>  AK> 
 AK>  AK> The following error message came out:
 AK>  AK> 
 AK>  AK> Illegal instruction (core dumped)
 AK>  
 AK>  that usually means you have compiled for the wrong platform.
 AK>  my guess is, you are running on an AIX machine, right?
 AK>  
 AK>  if yes, please remove the -qarch=pwr2 flags,
 AK>  replace -lesslp2 with -lessl, delete all object files,
 AK>  and recompile.
 AK>  
 AK>  oh and olegs comment about havin to use -dens or -rho 
 AK>  applies as well.
 AK>  
 AK>  axel.
 AK>  
 AK>  AK> 
 AK>  AK> Why is this so?  The manual (S. 10.1.2) mentioned the 
 conversion of
 AK>  AK> WANNIER files only, am I missing or misinterpreting 
 anything?  
 AK>  ThanksAK> for your attention.
 AK>  AK> 
 AK>  AK> 
 AK>  AK> Adrian
 AK>  AK> 
 AK>  
 AK>  -- 
 AK>  
 AK>  
 AK>  
 =======================================================================AK>  Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
 AK>  Lehrstuhl fuer Theoretische Chemie          Phone: ++49 
 (0)234/32-26673
 AK>  Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 
 (0)234/32-14045
 AK>  D-44780 Bochum  http://www.theochem.ruhr-uni-
 bochum.de/~axel.kohlmeyer/AK>  
 =======================================================================AK>  
 AK>  
 AK>  _______________________________________________
 AK>  CPMD-list mailing list
 AK>  CPMD-list at cpmd.org
 AK>  http://www.cpmd.org/mailman/listinfo/cpmd-list
 AK>  
 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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