[molpro-user] Molpro 2010.1-23 on CentOS 6.0 does not work
Andy May
MayAJ1 at cardiff.ac.uk
Tue Sep 13 21:13:44 BST 2011
David,
I have finally found the problem. This appears to be a bug in glibc
which ships with CentOS6.0. The bug means that some static binaries can
not be used on the OS.
The bug was also present in Fedora Core 12 and 13:
https://bugzilla.redhat.com/show_bug.cgi?id=597578
where Fedora decided not to patch the bug, but instead waited to Fedora
Core 14. It appears CentOS is not fast to update packages, and CentOS
5.6 contained a version of glibc before the bug was introduced, but
version 6.0 contains the bug. It seems odd to me that CentOS would ship
a new release with a version of glibc containing a known bug that has
been fixed in the parent distribution for some time, but this is the
situation I'm afraid. There is no solution for the binaries, but your
source code build will be more optimal in any case.
Best wishes,
Andy
On 08/09/11 13:53, David Danovich wrote:
> 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
> <mailto: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>
> <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>
> <mailto: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> <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> <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> <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>
> <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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>
>
> --
> ____________________________________________________________________________
> 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 <mailto:david.danovich at huji.ac.il>
> FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w), Mobile:(+972)-544-768669
>
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