[molpro-user] Molpro 2010.1-23 on CentOS 6.0 does not work

[Andy May]

David,

I think I see the problem, you have not set the value of environment 
variable TMPDIR. Although Molpro itself will select an appropriate 
location if the variable is not set, the parallel.x launcher from Global 
Arrays requires this to be set (Presumably openmpi launcher does not 
require this, hence why your source code install worked). Please set the 
variable, eg:

export TMPDIR=/tmp

and then try.

Best wishes,

Andy

On 08/09/11 13:15, David Danovich wrote:
> Dear Andy,
> I have run command molpro -v -n 2 h2-hf.com <http://h2-hf.com> >& OUTPUT &
> Only output file was created in the directory. So I attached this OUTPUT
> file together with input file (I just changed extension from com to
> txt-com). I also have compiled molpro-2010.1-23 using source code and it
> works fine under CentOS6.0  I attached output file OUTPUT-work from this
> calculation as well (may be it will help you to understand the problem).
> Thank you  David
> On Thu, Sep 8, 2011 at 1:35 PM, Andy May <MayAJ1 at cardiff.ac.uk
> <mailto:MayAJ1 at cardiff.ac.uk>> wrote:
>
>     David,
>
>     Please could you create a new directory, copy in the input file and
>     then run again with -v option, i.e.:
>
>     molpro -v -n 4 h2-hf.com <http://h2-hf.com>
>
>     and then send the full output along with any files in the directory,
>     including the input file.
>
>     Best wishes,
>
>     Andy
>
>
>     On 07/09/11 14:44, David Danovich wrote:
>
>         Hello,
>         I have installed molpro-mpp-2010.1-23.Linux___x86_64 on
>         CentOS6.0 (from
>         binary file) and got following error message (command:    molpro
>         -n 4
>         h2-hf.com <http://h2-hf.com> <http://h2-hf.com> )
>
>
>         tmp =
>         /home/dodik/pdir//home/dodik/__PROGRAMS/molpro-2010-1-23/__molprop_2010_1_Linux_x86_64___i8.exe.p
>           Creating: host=lewis.ch.huji.ac.il
>         <http://lewis.ch.huji.ac.il> <http://lewis.ch.huji.ac.il>,
>
>         user=dodik,
>
>         file=/home/dodik/PROGRAMS/__molpro-2010-1-23/molprop_2010___1_Linux_x86_64_i8.exe,
>         port=45855
>         forrtl: severe (71): integer divide by zero
>         Image              PC                Routine            Line
>             Source
>         Unknown            00002AB8957BDD63  Unknown
>         Unknown  Unknown
>         Unknown            00002AB8957ABE3D  Unknown
>         Unknown  Unknown
>         Unknown            00002AB89553BBA3  Unknown
>         Unknown  Unknown
>         molprop_2010_1_Li  00000000035EE0DD  Unknown
>         Unknown  Unknown
>         molprop_2010_1_Li  00000000035EDF16  Unknown
>         Unknown  Unknown
>         molprop_2010_1_Li  0000000003230629  Unknown
>         Unknown  Unknown
>         molprop_2010_1_Li  0000000003231044  Unknown
>         Unknown  Unknown
>         molprop_2010_1_Li  000000000322CE76  Unknown
>         Unknown  Unknown
>         molprop_2010_1_Li  000000000322DB1B  Unknown
>         Unknown  Unknown
>         molprop_2010_1_Li  000000000184887B  Unknown
>         Unknown  Unknown
>         molprop_2010_1_Li  0000000001845B62  Unknown
>         Unknown  Unknown
>         molprop_2010_1_Li  0000000000402C0F  Unknown
>         Unknown  Unknown
>         molprop_2010_1_Li  0000000000400535  Unknown
>         Unknown  Unknown
>         molprop_2010_1_Li  00000000004004DC  Unknown
>         Unknown  Unknown
>         molprop_2010_1_Li  000000000359EB99  Unknown
>         Unknown  Unknown
>         molprop_2010_1_Li  00000000004003A9  Unknown
>         Unknown  Unknown
>            4: interrupt(1)
>
>         [1]    Done                          molpro -n 4 h2-hf.com
>         <http://h2-hf.com>
>         <http://h2-hf.com>
>
>
>         when I try to run a simple input which works fine on CentOS5.6. The
>         program actually does not start  because the same error I got when I
>         used just command
>         molpro &
>         May be somebody already found the solution for this problem.
>         Thank you  David
>
>
>
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