[molpro-user] Compiling_Molpro_2006_on_Ubuntu_12.04

[Manhui Wang]

Dear Thomas,

Molpro 2006.1 is unsupported for quite a while. Molpro 2006.1 might not 
work on  the recently released Ubuntu 12.04.
At that time of Molpro 2006.1 release, Ubuntu 12.04 was not available 
yet, Molpro 2006.1 has never been tested on this OS, either.
If you really want to build Molpro 2006.1, please use the supported 
platforms at that time (eg. SuSE 9.1 and 10.0; Portland v6.0-2, 
Pathscale v2.3,
Intel v9.0; blas: acml 3.1.0 (64bit int64), mkl 8.1 ). For details, 
please see doc/supported.html.
Alternatively, you can use Molpro 2010.1 or 2012.1.

Best regards,
Manhui

On 02/11/12 12:42, Thomas Northey wrote:
> Hello, I am trying to compile molpro 2006 on Ubuntu 12.04. Here's my 
> 'uname -a' and I show I have g77, g95 and other compilers. I 
> essentially followed the molpro manual:
>
>
> s1267651 at sce-chem-c01105:~/MOLPRO/molpro2006.1$ uname -a
>
> Linux sce-chem-c01105 3.2.0-32-generic #51-Ubuntu SMP Wed Sep 26 
> 21:33:09 UTC 2012 x86_64 x86_64 x86_64 GNU/Linux
>
> s1267651 at sce-chem-c01105:~/MOLPRO/molpro2006.1$ type g95
> g95 is /usr/bin/g95
> s1267651 at sce-chem-c01105:~/MOLPRO/molpro2006.1$ type g77
> g77 is /usr/bin/g77
> s1267651 at sce-chem-c01105:~/MOLPRO/molpro2006.1$ type gfortran
> gfortran is /usr/bin/gfortran
> s1267651 at sce-chem-c01105:~/MOLPRO/molpro2006.1$ type g++
> g++ is /usr/bin/g++
> s1267651 at sce-chem-c01105:~/MOLPRO/molpro2006.1$ type curl
> curl is /usr/bin/curl
>
> s1267651 at sce-chem-c01105:~/MOLPRO/molpro2006.1$ ./configure -batch
>
> Building program for processor type=x86_64
> Program may not run on other platforms
> You can choose another processor type using the 
> [p3|p4|athlon|x86_64|ia64] option
>
> found /usr/bin/perl version 5.014002
> Machine architecture is unix unix-i8 unix-linux unix-linux-x86_64
>
> File size greater than 2GB allowed
>
> G95 (GCC 4.1.2 (g95 0.93!) Jun 16 2010)
> You are not using an optimised blas library
>
> You are not using an optimised lapack library
>
> Found glob.h
> Using getopt_long from system library
> old CONFIG saved as CONFIG.old
> Cannot link with any objects !
> This architecture or combination of architecture and integer
> size is proably not supported. Sorry ....
>
>
>
> Then I try with -batch off and other flags on:
>
>
>
> s1267651 at sce-chem-c01105:~/MOLPRO/molpro2006.1$ ./configure -x86_64 
> -i8 -gfortran -blas -lapack
>
> Building program for processor type=x86_64
> Program may not run on other platforms
> You can choose another processor type using the 
> [p3|p4|athlon|x86_64|ia64] option
>
> found /usr/bin/perl version 5.014002
> Machine architecture is unix unix-i8 unix-linux unix-linux-x86_64
>
> File size greater than 2GB allowed
>
> G95 (GCC 4.1.2 (g95 0.93!) Jun 16 2010)
> searching for blas libraries...
>
> blaslibold=
> plese select blas library from above list
> (default ):
>
> lib=
>
> searching for lapack library...
> found lapacklib -L/usr/lib -llapack
>
> plese select lapack library from above list
> (default -L/usr/lib -llapack ):
>
>
>  Object library exists
> Enter max number of atoms [ 100]:
> Enter max number of valence orbitals [ 150]:
> Enter max number of basis functions [2000]:
> Enter max number of states per symmetry [  20]:
> Enter max number of state symmetries [  16]:
>
> If you wish to use a system BLAS library, please give the maximum
> level (0, 1, 2, 3, or 4) of BLAS to be supplied by the system
> If the system blas only supports 32 bit integers, only 0 or 4 can be used
> 4 is recommended for IBM, SGI-IRIX, SUN, FUJITSU
> (default -lapack):
>
> ./configure: 864: [: Illegal number: -lapack
> Please give any loader options (-L, -l) needed to access the LAPACK 
> library
> (default -L/usr/lib -llapack ):
>
> Installed binaries directory [/usr/local/bin]
>
> Installed auxiliary directory 
> [/usr/local/lib/molpro-Linux-x86_64-i8-2006.1]
>
> Installed HTML documentation directory 
> [/home/s1267651/public_html/molpro/molpro2006.1]
>
> Installed CGI script directory 
> [/home/s1267651/public_html/molpro/molpro2006.1]
>
> Found glob.h
> Using getopt_long from system library
> old CONFIG saved as CONFIG.old
> Cannot link with any objects !
> This architecture or combination of architecture and integer
> size is proably not supported. Sorry ....
>
>
> I get the same problem again.
> I do not know what to do. Any help would be great.
> Thank you,
> Thomas
>

-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK