[CPMD-list] Compilation of cpmd2cube
Axel Kohlmeyer
axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Wed May 26 08:37:06 CEST 2004
On Wed, 26 May 2004 kohsj at ihpc.a-star.edu.sg wrote:
AK> Dear Dr. Axel,
AK>
AK> Thanks, the file solved the problem. Just one thing... towards the
great.
AK> end of the compilation process, the following error message was
AK> printed:
AK>
AK> xlf90 -o cpmd2cube.x -O -bmaxdata:32768000000 -bmaxstack:1500000000 kinds.o perl
AK> ld: 0706-020 The number 32768000000 is too large for the -b maxdata option.
AK> Use a value that is 4294967295 (hex FFFFFFFF) or less.
AK> make: *** [cpmd2cube.x] Error 255
AK>
AK>
AK> I've followed the instructions and changed the -bmaxdata value to one
AK> order less (i.e. 3276800000). Will that solve the problem, or are
AK> there other implications from this error message?
i haven't used an AIX machine seriously and thus not looked at the
compiler documentation for years. it should work (famous last words...).
axel.
AK>
AK> Thanks :)
AK>
AK>
AK>
AK> ----- Original Message -----
AK> From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
AK> Date: Wednesday, May 26, 2004 1:38 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> Dr. Axel,
AK> AK>
AK> AK> I've used the attached "Makefile" to recompile. The following
AK> messageAK> appeared after "make" command was given:
AK> AK>
AK> AK>
AK> AK> make: *** No rule to make target `kinds.F', needed by `kinds.o'.
AK> Stop.
AK> AK>
AK> AK>
AK> AK> Is there anything amiss? Thanks!
AK>
AK> no, i messed up. the makefile was from a developer version
AK> of cpmd2cube and the files have been renamed since.
AK>
AK> please try the attached re-redited version.
AK>
AK> sorry for the mess,
AK> axel.
AK>
AK> AK>
AK> AK>
AK> AK> Adrian.
AK> AK>
AK> AK>
AK> AK>
AK> AK>
AK> AK> ----- Original Message -----
AK> AK> From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
AK> AK> Date: Tuesday, May 25, 2004 5:01 pm
AK> AK> Subject: Re: [CPMD-list] Compilation of cpmd2cube
AK> AK>
AK> AK> On Tue, 25 May 2004 kohsj at ihpc.a-star.edu.sg wrote:
AK> AK>
AK> AK> AK> Dear all,
AK> AK> AK>
AK> AK> AK> Thank you very much for all your helpful replies. I'm
AK> using IBM
AK> AK> p690AK> AIX 5L v.5.1 (Dr. Kohlmeyer is right). I've followed your
AK> AK> AK> instructions to delete and replace the necessary flags, and
AK> theAK> AK> "object files". What was left with is this:
AK> AK>
AK> AK> noooooo. you should delete the .o files in your compile
AK> directory not
AK> AK> in the makesfile. hrmph, i always forget to word my replies
AK> AK> carefully...
AK> AK> please try the attached makefile. this is for a newer version of
AK> AK> cpmd2cube, but it should work nevertheless
AK> AK>
AK> AK> axel.
AK> AK>
AK> AK> AK>
AK> AK> AK> .SUFFIXES: .o .F90
AK> AK> AK>
AK> AK> AK> ## IBM / AIX
AK> AK> AK> FC = xlf90
AK> AK> AK> FFLAGS = -WF,"-D__AIX,-DFFT_ESSL" -qsuffix=cpp=F90 -O3 -
AK> AK> qarch=pwr2 -qtune=pwr2
AK> AK>
AK> ^^^^^^^AK> this is the
AK> main
AK> AK> culprit.
AK> AK> you have a power4 cpu in your machine, yet you tell the
AK> compiler
AK> AK> to
AK> AK> compiler for power2 (exclusively)
AK> AK>
AK> AK> AK> LFLAGS = -O2 -qtune=pwr2 -bmaxdata:1500000000 -
AK> bmaxstack:1500000000AK> ^^^^^^^^^^
AK> AK> this is wrong but not
AK> AK> AK> LIBS = -L/rzu/aix/lib -lessl
AK> AK> AK> #LIBS = -L${HOME}/lib/fftw/lib -lfftw-double
AK> AK> AK>
AK> AK> AK> ##############
AK> AK> AK>
AK> AK> AK> EXE = cpmd2cube
AK> AK> AK>
AK> AK> AK> #############################
AK> AK> AK>
AK> AK> AK> $(EXE):
AK> AK> AK> $(FC) -o $(EXE) $(LFLAGS) $(LIBS)
AK> AK> AK>
AK> AK> AK> .F90.o:
AK> AK> AK> $(FC) -c $(FFLAGS) $*.F90
AK> AK> AK>
AK> AK> AK> clean:
AK> AK> AK> rm -f *.o *.mod
AK> AK> AK>
AK> AK> AK>
AK> AK> AK> I've removed the ones for CRAY, HITACHI etc... upon
AK> AK> recompiling, the following message came out:
AK> AK> AK>
AK> AK> AK>
AK> AK> AK> xlf90 -o cpmd2cube -O2 -qtune=pwr2 -bmaxdata:1500000000 -
AK> AK> bmaxstack:1500000000 l
AK> AK> AK> ld: 0711-317 ERROR: Undefined symbol: .main
AK>
AK> AK>
AK> AK> AK> ld: 0711-345 Use the -bloadmap or -bnoquiet option to
AK> obtain
AK> AK> more information.
AK> AK> AK> make: *** [cpmd2cube] Error 8
AK>
AK> AK>
AK> AK> AK>
AK> AK> AK>
AK> AK> AK>
AK> AK> AK> What was wrong? Thanks again :).
AK> AK> AK>
AK> AK> AK>
AK> AK> AK> Adrian.
AK> AK> AK>
AK> AK> AK>
AK> AK> AK>
AK> AK> AK>
AK> AK> AK>
AK> AK> AK> ----- Original Message -----
AK> AK> AK> From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-
AK> bochum.de>AK> AK> Date: Tuesday, May 25, 2004 3:06 pm
AK> AK> AK> Subject: Re: [CPMD-list] Compilation of cpmd2cube
AK> AK> AK>
AK> AK> AK>
AK> AK> AK> On Tue, 25 May 2004 kohsj at ihpc.a-star.edu.sg wrote:
AK> AK> AK>
AK> AK> AK> AK> Dear Sir,
AK> AK> AK> AK>
AK> AK> AK> AK> Thanks a lot for clarifying on the compilation part.
AK> I
AK> AK> managed to
AK> AK> AK> AK> compile the cpmd2cube by simply typing "make" within the
AK> AK> AK> AK> "cpmd2cube-v0.1.1" folder (with no changes made to the
AK> AK> cpmd2cubeAK> AK> "Makefile").
AK> AK> AK> AK>
AK> AK> AK> AK> Afterwhich, I've tried to convert the binary DENSITY
AK> file
AK> AK> generatedAK> AK> from the h2o exercise (this is in order to
AK> display
AK> AK> the Kohn-Sham
AK> AK> AK> AK> Orbitals), using the following command:
AK> AK> AK> AK>
AK> AK> AK> AK> > ./cpmd2cube DENSITY
AK> AK> AK> AK>
AK> AK> AK> AK> The following error message came out:
AK> AK> AK> AK>
AK> AK> AK> AK> Illegal instruction (core dumped)
AK> AK> AK>
AK> AK> AK> that usually means you have compiled for the wrong platform.
AK> AK> AK> my guess is, you are running on an AIX machine, right?
AK> AK> AK>
AK> AK> AK> if yes, please remove the -qarch=pwr2 flags,
AK> AK> AK> replace -lesslp2 with -lessl, delete all object files,
AK> AK> AK> and recompile.
AK> AK> AK>
AK> AK> AK> oh and olegs comment about havin to use -dens or -rho
AK> AK> AK> applies as well.
AK> AK> AK>
AK> AK> AK> axel.
AK> AK> AK>
AK> AK> AK> AK>
AK> AK> AK> AK> Why is this so? The manual (S. 10.1.2) mentioned the
AK> AK> conversion of
AK> AK> AK> AK> WANNIER files only, am I missing or misinterpreting
AK> AK> anything?
AK> AK> AK> ThanksAK> for your attention.
AK> AK> AK> AK>
AK> AK> AK> AK>
AK> AK> AK> AK> Adrian
AK> AK> AK> AK>
AK> AK> AK>
AK> AK> AK> --
AK> AK> AK>
AK> AK> AK>
AK> AK> AK>
AK> AK>
AK> =======================================================================AK> Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at rub.de
AK> AK> AK> Lehrstuhl fuer Theoretische Chemie Phone: ++49
AK> AK> (0)234/32-26673
AK> AK> AK> Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49
AK> AK> (0)234/32-14045
AK> AK> AK> D-44780 Bochum http://www.theochem.ruhr-uni-
AK> AK> bochum.de/~axel.kohlmeyer/AK>
AK> AK>
AK> =======================================================================AK>
AK> AK> AK>
AK> AK> AK> _______________________________________________
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AK> AK> AK> CPMD-list at cpmd.org
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AK> AK> AK>
AK> AK> AK>
AK> AK>
AK> AK> --
AK> AK>
AK> AK>
AK> AK>
AK> =======================================================================AK> Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at rub.de
AK> AK> Lehrstuhl fuer Theoretische Chemie Phone: ++49
AK> (0)234/32-26673
AK> AK> Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49
AK> (0)234/32-14045
AK> AK> D-44780 Bochum http://www.theochem.ruhr-uni-
AK> bochum.de/~axel.kohlmeyer/AK>
AK> =======================================================================AK>
AK> AK>
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>
--
=======================================================================
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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