[CPMD-list] Compilation Of CPMD on IBM AIX

[Juerg Hutter]

Hi

you request the usage of the FFT library from ESSL.

CPPFLAGS = -D__IBM -DPARALLEL=PARALLEL -DFFT_ESSL
                                        ^^^^^^^^^^

You either have to ling the ESSL library or replace
-DFFT_ESSL with -DFFT_DEFAULT and recompile (make clean first).

regards

Juerg Hutter


----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Fri, 11 May 2007, Shashidhar G wrote:

> Dear CPMD users
>
> (1.)    I'm compiling CPMD-3.11.1 on IBM AIX. ( Configuration : 54 Nos. of
> 4-Way SMP nodes and 1 No. of 32-Way SMP node, No. of Processors : 248 (Power
> 4 at 1GHz),
>       Operating System : AIX 5K / Linux) using  ATLAS - 3.6.0.
>
>
> I got the following Error :
> -------------------------------------------------------------------------------------------------------------------------------
> ld: 0711-317 ERROR: Undefined symbol: .dcft
> ld: 0711-345 Use the -bloadmap or -bnoquiet option to obtain more
> information.
> make: 1254-004 The error code from the last command is 8.
>
> Stop.
> ---------------------------------------------------------------------------------------------------
>
> For this I compiled :
> 1. lapack & blas independently and used libblas_RS6K.a, liblapack_RS6K.a in
> make file
> 2. I compiled ATLAS - 3.6.0 using xlc_r, xlc_f and used libatlas.a in make
> file
>
> Few lines of my Make File :
>
> ============================================================================================================================
> #----------------------------------------------------------------------------
> # Makefile for cpmd.x (plane wave electronic calculation)
> # Configuration: IBM-SP4-SMP
> # Creation of Makefile: Apr 23 2007
> # on AIX tf33 1 5 0002250A4C00
> # Author: sachinn
> #----------------------------------------------------------------------------
> #
> SHELL = /bin/sh
> #
> #--------------- Default Configuration for IBM-SP4-SMP ---------------
> SRC  = .
> DEST = .
> BIN  = .
> PROF = -pg
> HOME_DIR = /home/seismic/sachinn
> FFLAGS =   -qmaxmem=32768 -qtune=pwr4 -qarch=pwr4 -qsmp=omp
> LFLAGS = -L/home/seismic/sachinn/ATLAS/lib/AIX_POWER4 -lblas_RS6K
> -llapack_RS6K -latlas \
>            -bbinder:/usr/lib/bind -bmaxdata:2048000000 -qarch=pwr4
> -qsmp=omp
> CFLAGS =  -qarch=pwr4
> CFLAGS =  -qarch=pwr4
> CPP = /usr/ccs/lib/cpp -P
> CPPFLAGS = -D__IBM -DPARALLEL=PARALLEL -DFFT_ESSL
> NOOPT_FLAG =  -O0
> CC = xlc_r -c -O3 -qstrict
> FC = mpxlf_r -c -O3 -qstrict
> LD = mpxlf_r -O3 -qstrict
> AR = /usr/bin/ar
> #----------------------------------------------------------------------------
> # Personal Configuration
> #----------------------------------------------------------------------------
> #----------------------------------------------------------------------------
> # End of Personal Configuration
> #----------------------------------------------------------------------------
> CFGDEST = .
> CFGMACH = IBM-SP4-SMP
> CFGQMMM =
> #
> #  LIST OF FILES
> #
> ====================================================================================================================================
>
>
>
>
> ( 2.)  Earlier to this  I successfully compiled CPMD-3.11.1 on same
> architecture ( above mentioned ) with using libraries " liblapack_rs6k.a" &
> "-liblesslsmp.a".
>
> Few Lines Of Make file :
>
> ==============================================================================================================================
> #----------------------------------------------------------------------------
> # Makefile for cpmd.x (plane wave electronic calculation)
> # Configuration: IBM-SP4-SMP
> # Creation of Makefile: Feb 13 2007
> # on AIX tf33 1 5 0002250A4C00
> # Author: sachinn
> #----------------------------------------------------------------------------
> #
> SHELL = /bin/sh
> #
> #--------------- Default Configuration for IBM-SP4-SMP ---------------
> SRC  = .
> DEST = .
> BIN  = .
> PROF = -pg
> FFLAGS =   -qmaxmem=32768 -qtune=pwr4 -qarch=pwr4 -qsmp=omp $(PROF)
> LFLAGS = -L/home/seismic/sachinn -llapack_rs6k -lesslsmp \
>            -bbinder:/usr/lib/bind -bmaxdata:2048000000 -bmaxstack:26843545
> -qarch=pwr4 -qsmp=omp $(PROF)
> CFLAGS =  -qarch=pwr4
> CPP = /usr/ccs/lib/cpp -P
> CPPFLAGS = -D__IBM -DPARALLEL=PARALLEL -DFFT_ESSL
> NOOPT_FLAG =  -O0
> CC = xlc_r -c -O3 -qstrict
> FC = mpxlf_r -c -O3 -qstrict
> LD = mpxlf_r -O3 -qstrict
> AR = /usr/bin/ar
> #----------------------------------------------------------------------------
> # Personal Configuration
> #----------------------------------------------------------------------------
> #----------------------------------------------------------------------------
> # End of Personal Configuration
> #----------------------------------------------------------------------------
> CFGDEST = .
> CFGMACH = IBM-SP4-SMP
> CFGQMMM =
> #
> #  LIST OF FILES
> ==============================================================================================================================
>
> Please clarify me the following things.
>
> 1. The Solution for the first case.
> 2.  To check the performance of the code using ATLAS library on above
> architecture, Whether I used proper library's or not in first Makefile, If
> not suggest me which libraries I have to
>    use and appropriate compliers and compiler flags to achieve good
> performance using ATLAS.
> 3. In which case ( Either in First Make file or Second Makefile ), I could
> get good performance of the code ? .
>
>
> Thanks in advance
> -- 
> SHASHIDHAR . G
> Project Intern,
> Centre for Development of Advanced Computing(CDAC)-Pune,
> Pune-411 007. INDIA.
>