[CPMD-list] CPMD/Gromos compile on IBM-SP5

[Ian R. Greig]

Dear CPMD users,

I am trying to compile the CPMD/Gromos code of Roethlisberger et al. on an 
IBM power 5 550 machine.

I am using the following Makefile (based on the IBM-SP4-SMP-64 Makefile
for CPMD of Dr Curioni)...

#----------------------------------------------------------------------------
# Makefile for cpmd.x (plane wave electronic calculation)
# Configuration: IBM-SP3
# Creation of Makefile: Aug 15 2005
# on AIX cortex 3 5 00CC3C7E4C00
# Author: irg20
#----------------------------------------------------------------------------
#
SHELL = /bin/sh
#
#--------------- Default Configuration for IBM-SP3 ---------------
SRC  = .
DEST = .
BIN  = .
#QMMM_FLAGS = -D__QMECHCOUPL
#QMMM_LIBS  = -L. -lmm
FFLAGS = -O3 -qstrict -q64 -qmaxmem=-1 -qtune=pwr5 -qarch=pwr5 \
             -qsmp=omp 
LFLAGS = -L/scratch_many/irg20/ibm/LAPACK/ -llapack -lessl -q64 \
             -bbinder:/usr/lib/bind -bmaxdata:32768000000 -qarch=pwr5 \
             -bloadmap:loaderror.ian \
           -qsmp=omp
CFLAGS = -O3 -qstrict -qarch=pwr5 
CPP = /usr/ccs/lib/cpp -P
CPPFLAGS = -D__IBM -DLAPACK -DPARALLEL -DMP_LIBRARY=__MPI -DFFT_ESSL \
             -DPOINTER8 -D__GROMOS
CPPFLAGS_GROMOS = -DEWALD -DEWATCUT -DHAT_SHAPE -UNPACKED_GRID
FFLAGS_GROMOS = -c -O3 -qarch=pwr5 -qdpc
CC = cc
FC = mpxlf -c -O3 -qstrict
LD = mpxlf -O3 -qstrict
AR = /usr/bin/ar
#----------------------------------------------------------------------------
#
#  LIST OF FILES
#
etc...

As suggested I have compiled control.f, memory.f and freem.f without the 
-qsmp -O3 flags.

The files compile fine but at the loader stage I get the fllowing error 
message...

ld: 0711-738 ERROR: Input file sysdepend.o:
        XCOFF32 object files are not allowed in 64-bit mode.
make: 1254-004 The error code from the last command is 8.

I was wondering whether anyone could provide me with any help if they have 
experience compiling on this system.

Many thanks,

Ian Greig