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

[David Danovich]

Dear Andy,

It does not help.  I put it into .cshrc file (setenv TMPDIR /tmp). I put
export TMPDIR=/tmp into molpro file. Nothing help.


David
On Thu, Sep 8, 2011 at 3:40 PM, Andy May <MayAJ1 at cardiff.ac.uk> wrote:

> 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
>>
>>
>>
>>        ______________________________**___________________
>>        Molpro-user mailing list
>>        Molpro-user at molpro.net <mailto:Molpro-user at molpro.net**>
>>
>>        http://www.molpro.net/mailman/**__listinfo/molpro-user<http://www.molpro.net/mailman/__listinfo/molpro-user>
>>        <http://www.molpro.net/**mailman/listinfo/molpro-user<http://www.molpro.net/mailman/listinfo/molpro-user>
>> >
>>
>>


-- 
____________________________________________________________________________
Dr. David Danovich,  The Lise Meitner Minerva Center for Computational
Quantum Chemistry,
Institute of Chemistry, The Hebrew University, Edmond J. Safra Campus -
Givat Ram,
91904 Jerusalem, Israel http://yfaat.ch.huji.ac.il/david.html,
david.danovich at huji.ac.il
FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w),  Mobile:(+972)-544-768669
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20110908/4706d1fa/attachment.html>