[molpro-user] Compiling molpro 2002.6 on IBM Power 5

Wed Mar 21 23:19:18 GMT 2007

Hi there

We are considering buying a new Power 5 system and are trying run some  
benchmark calculations. However, I am struggling to compile molpro.

When I type

./configure

I get "Sorry, but I cannot find a valid GNU make using any of the commands  
gnumake GNUmake gmake make"

There is an appropriate version of gmake installed. This is the same  
version as on our Itanium2 systen, which compiled with no problems.

gmake -v
GNU Make 3.80
Copyright (C) 2002  Free Software Foundation, Inc.
This is free software; see the source for copying conditions.
There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A
PARTICULAR PURPOSE.

If I remove the gmake checking lines in configure I get the following.

getmachine was unable to identify your operating system correctly.
Using g77 for bootstrap
utilities/getmachine: line 335: FFLAGS=: command not found
utilities/getmachine: line 336: FFLAGS=: command not found
utilities/getmachine: line 338: utilities/machine.exe: No such file or  
directory
ARCHNAME=
BASH=/bin/sh
BASH_ARGC=([0]="1")
BASH_ARGV=([0]="utilities/getmachine")
BASH_LINENO=([0]="109" [1]="0")
BASH_SOURCE=([0]="utilities/getmachine" [1]="./configure")
BASH_VERSINFO=([0]="3" [1]="00" [2]="15" [3]="1" [4]="release"  
[5]="powerpc-redhat-linux-gnu")
BASH_VERSION='3.00.15(1)-release'
BLASLIB=
BLASLIB_amd64=
BLASLIB_athlon=
BLASLIB_p3=
BLASLIB_p4=
DIRSTACK=()
DISPLAY=localhost:10.0
EUID=502
FFLAGS=
GROUPS=()
G_BROKEN_FILENAMES=1
HISTSIZE=1000
HOME=/home/jlane
HOSTNAME=localhost.localdomain
HOSTTYPE=powerpc
IFS='
'
INPUTRC=/etc/inputrc
IRIX64=0
KDEDIR=/usr
LANG=en_NZ.UTF-8
LAPACKLIB=
LESSOPEN='|/usr/bin/lesspipe.sh %s'
LOGNAME=jlane
LS_COLORS='no=00:fi=00:di=00;34:ln=00;36:pi=40;33:so=00;35:bd=40;33;01:cd=40;33;01:or=01;05;37;41:mi=01;05;37;41:ex=00;32:*.cmd=00;32:*.exe=00;32:*.com=00;32:*.btm=00;32:*.bat=00;32:*.sh=00;32:*.csh=00;32:*.tar=00;31:*.tgz=00;31:*.arj=00;31:*.taz=00;31:*.lzh=00;31:*.zip=00;31:*.z=00;31:*.Z=00;31:*.gz=00;31:*.bz2=00;31:*.bz=00;31:*.tz=00;31:*.rpm=00;31:*.cpio=00;31:*.jpg=00;35:*.gif=00;35:*.bmp=00;35:*.xbm=00;35:*.xpm=00;35:*.png=00;35:*.tif=00;35:'
MACHTYPE=powerpc-redhat-linux-gnu
MAIL=/var/spool/mail/jlane
OPTERR=1
OPTIND=1
OSTYPE=linux-gnu
PATH=/home/jlane/molpro2002.6/bin:/usr/kerberos/bin:/usr/local/bin:/bin:/usr/bin:/usr/X11R6/bin:/home/jlane/bin
PIPESTATUS=([0]="127")
POSIXLY_CORRECT=y
PPID=16942
PS4='+ '
PWD=/home/jlane/molpro2002.6
SHELL=/bin/bash
SHELLOPTS=braceexpand:hashall:interactive-comments:posix
SHLVL=2
SSH_ASKPASS=/usr/libexec/openssh/gnome-ssh-askpass
SSH_CLIENT='::ffff:139.80.19.152 6375 22'
SSH_CONNECTION='::ffff:139.80.19.152 6375 ::ffff:192.168.32.1 22'
SSH_TTY=/dev/pts/0
TERM=xterm
UID=502
UN=ppc64
USER=jlane
_=
args=
batch=0
bin=/home/jlane/molpro2002.6/bin
cdef=' '
cdefback=' '
compflev=
date='Thu Mar 22 11:00:30 NZST 2007'
ftcflags=
host=localhost.localdomain
integer8=
key=
largefiles=1
largefilesgiven=0
lib=/home/jlane/molpro2002.6/lib
libdir=
machine=
makemacros='FFLAGS=-fno-second-underscore FC=g77'
mpp=0
mppdir=
mppgiven=0
mppx=0
nblas=0
proc=' '
selectblas=0
selectlapack=0
version=2002.6
whichefc=
whichifc=
whichpgf=
wrapper=
ARCHNAME=
BASH=/bin/sh
BASH_ARGC=([0]="1")
BASH_ARGV=([0]="utilities/getmachine")
BASH_LINENO=([0]="109" [1]="0")
BASH_SOURCE=([0]="utilities/getmachine" [1]="./configure")
BASH_VERSINFO=([0]="3" [1]="00" [2]="15" [3]="1" [4]="release"  
[5]="powerpc-redhat-linux-gnu")
BASH_VERSION='3.00.15(1)-release'
BLASLIB=
BLASLIB_amd64=
BLASLIB_athlon=
BLASLIB_p3=
BLASLIB_p4=
DIRSTACK=()
DISPLAY=localhost:10.0
EUID=502
FFLAGS=
GROUPS=()
G_BROKEN_FILENAMES=1
HISTSIZE=1000
HOME=/home/jlane
HOSTNAME=localhost.localdomain
HOSTTYPE=powerpc
IFS='
'
INPUTRC=/etc/inputrc
IRIX64=0
KDEDIR=/usr
LANG=en_NZ.UTF-8
LAPACKLIB=
LESSOPEN='|/usr/bin/lesspipe.sh %s'
LOGNAME=jlane
LS_COLORS='no=00:fi=00:di=00;34:ln=00;36:pi=40;33:so=00;35:bd=40;33;01:cd=40;33;01:or=01;05;37;41:mi=01;05;37;41:ex=00;32:*.cmd=00;32:*.exe=00;32:*.com=00;32:*.btm=00;32:*.bat=00;32:*.sh=00;32:*.csh=00;32:*.tar=00;31:*.tgz=00;31:*.arj=00;31:*.taz=00;31:*.lzh=00;31:*.zip=00;31:*.z=00;31:*.Z=00;31:*.gz=00;31:*.bz2=00;31:*.bz=00;31:*.tz=00;31:*.rpm=00;31:*.cpio=00;31:*.jpg=00;35:*.gif=00;35:*.bmp=00;35:*.xbm=00;35:*.xpm=00;35:*.png=00;35:*.tif=00;35:'
MACHTYPE=powerpc-redhat-linux-gnu
MAIL=/var/spool/mail/jlane
OPTERR=1
OPTIND=1
OSTYPE=linux-gnu
PATH=/home/jlane/molpro2002.6/bin:/usr/kerberos/bin:/usr/local/bin:/bin:/usr/bin:/usr/X11R6/bin:/home/jlane/bin
PIPESTATUS=([0]="0")
POSIXLY_CORRECT=y
PPID=16942
PS4='+ '
PWD=/home/jlane/molpro2002.6
SHELL=/bin/bash
SHELLOPTS=braceexpand:hashall:interactive-comments:posix
SHLVL=2
SSH_ASKPASS=/usr/libexec/openssh/gnome-ssh-askpass
SSH_CLIENT='::ffff:139.80.19.152 6375 22'
SSH_CONNECTION='::ffff:139.80.19.152 6375 ::ffff:192.168.32.1 22'
SSH_TTY=/dev/pts/0
TERM=xterm
UID=502
UN=ppc64
USER=jlane
_=utilities/machine.exe
args=
batch=0
bin=/home/jlane/molpro2002.6/bin
cdef=' '
cdefback=' '
compflev=
date='Thu Mar 22 11:00:30 NZST 2007'
ftcflags=
host=localhost.localdomain
integer8=0
key=
largefiles=1
largefilesgiven=0
lib=/home/jlane/molpro2002.6/lib
libdir=
machine=
makemacros='FFLAGS=-fno-second-underscore FC=g77'
mpp=0
mppdir=
mppgiven=0
mppx=0
nblas=0
proc=' '
selectblas=0
selectlapack=0
version=2002.6
whichefc=
whichifc=
whichpgf=
wrapper=
If you believe the error is not your fault,
please email molpro-support at tc.bham.ac.uk with this error, specifying  
operating
system type and version, compiler type and version and any other
information which would be useful. Exiting ...

[jlane at localhost molpro2002.6]$ uname -a
Linux localhost.localdomain 2.6.9-34.EL #1 SMP Fri Feb 24 16:46:57 EST  
2006 ppc64 ppc64 ppc64 GNU/Linux

Any help compiling, or comparative benchmarks of a Power 5 system (to  
either a 2.4GHz Opeteron, 1.6 GHz Itanium2, or 3.2GHz Pentium 4, or  
similar) would be most appreciated.

Cheers

Jo

-- 
Joseph Lane
Department of Chemistry
University of Otago
P.O. Box 56
Dunedin, New Zealand
ph +64 3 479 5378
email : jlane at alkali.otago.ac.nz