[molpro-user] guess_orbital question

[millard alexander]

hi andy, one more question

we have compiled the code with mpich2 1.2.1p1 and GA-4.3 with -gforker in the CONFIG file.

when we run the test with -n 4, all tests complete except those i mentioned below.

when we run the tests with -n 8, the script exits after the last DK job, but, curiously, 4 orphaned molpro processes continue.

however, when we run individual jobs with -n 8 and - n 16, they complete and give the same results as with -n 4.

what, in your recommendation, is the ideal, most bugfree, versions of mpich2 and ga to use with molpro2009.1, patch level 33?

many thanks

millard
On Jun 10, 2010, at 2:57 PM, Andy May wrote:

> Millard,
> 
> I have tested Molpro 2009.1 PL 33 within the past week on a system which
> matches all of the details you mention, and there were no problems.
> Could you send the CONFIG file associated with the build so I can see if
> there are any subtle differences?
> 
> Can I check which version of xcode you are using? ifort 11.1 is not
> compatible with xcode 3.2.2, see:
> 
> http://software.intel.com/en-us/articles/intel-fortran-for-mac-os-x-incompatible-with-xcode-322/
> http://software.intel.com/en-us/articles/performance-tools-for-software-developers-compatibility-of-intel-compiler-for-mac-os-x-and-xcode/
> 
> for details (there is a note at http://www.molpro.net/supported/).
> 
> Best wishes,
> 
> Andy
> 
> On 10/06/10 19:27, millard alexander wrote:
>> we've run into a slight problem.  we've just installed molpro2009.1
>> (FCVERSION : 11.1.088) , patch level 33 on a mac-pro under osx 10.6.3
>> 
>> all tests work fine except for the following jobs
>> Cs_DKH10 Cs_DKH3 Cs_DKH8
>> Cs_DKH2 Cs_DKH4 Cs_nr
>> Cs_DKH2_standard Cs_DKH7 coreocc
>> 
>> the errors in these jobs are all the same:
>> 
>> Guess basis ORBITAL not found. No density guess!
>> 
>> this originates from the command:   HF,guess_basis=ORBITAL  or
>> RHF,guess_basis=ORBITAL
>> 
>> if we eliminate the "guess_basis=ORBITAL" part of the command, then the
>> jobs run without error and give the same answers are the result of a
>> previous test, which we did with an older version of molpro2009.1 (patch
>> level 0) compiled with an older version of ifort ( FCVERSION : 11.0.064)
>> 
>> suggestions or comments?
>> ---
>> millard alexander, distinguished university professor
>> department of chemistry and biochemistry 
>>    institute for physical science and technology
>> university of maryland, college park, maryland, 20742-2021, usa
>> tel:  +1.301.405.1823   fax:  +1.301.314.9121
>> website:   www2.chem.umd.edu/groups/alexander
>> <http://www2.chem.umd.edu/groups/alexander/index.html>
>> 
>> 
>> 
>> 
>> 
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