[CPMD-list] Compilation Of CPMD on IBM AIX

[Shashidhar G]

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.
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