[molpro-user] Inconsistent memory?

[Manhui Wang]

Hi ZZ,
    I saw the same problem with Molpro 2008.1 (patch level 5) for your
test, but it works fine after it is fully patched  (patch level 39).
Please apply the latest patches if you can have access to to the source
code, and it should be fixed.

Best wishes,
Manhui


zhendong zhao wrote:
> Hi Peter,
> Thank you.
> I forget mentioning I use Molpro 2008.1 (patch level 5) binary version.
> I tested some MCSCF examples shipped with source code, it looks fine.
> But for my input file, it would give  "Inconsistent memory" message if
> it runs in parallel. My test example is small, it will gives that error
> message after 1 minute. I have less experience on Molpro, I can not
> figure out what problem it is.
> 
> ZZ
> 
> On Tue, 30 Jun 2009 15:46:38 +0100
> Peter Knowles <KnowlesPJ at Cardiff.ac.uk> wrote:
> 
>> This looks like a bug that was fixed in July 2003. What version of  
>> Molpro are you using, and is it fully patched?
>>
>> Peter
>>
>> On 29 Jun 2009, at 19:24, zhendong zhao wrote:
>>
>>> Dear Molpro Users,
>>>
>>> I am trying to do MCSCF calculations. The below input works using 1
>>> core, but it does not work using 2 or more cores.
>>>
>>> ***,Input file generated by gabedit;
>>> Memory,50m;
>>> Gprint,basis;				! Print basis
>>> information Gprint,orbital;				! Print
>>> orbitals in SCF and MCSCF
>>>
>>> geomtyp=xyz
>>> geometry={ANGSTROM;
>>> 10 ! number of atoms
>>> GeomXYZ
>>> C,    0.00000000,  0.00000000,  0.00000000
>>> C,   -1.24354248, -0.40869640,  0.00709616
>>> C,   -2.39121354,  0.61767383,  0.03895941
>>> C,   -3.63475602,  0.20897743,  0.04605559
>>> H,   -4.44706865,  0.93543429,  0.06860813
>>> H,   -3.85793712, -0.85779958,  0.02941201
>>> H,   -2.16803244,  1.68445084,  0.05560303
>>> H,   -1.46672358, -1.47547341, -0.00954746
>>> H,    0.81231264, -0.72645686, -0.02255256
>>> H,    0.22318110,  1.06677701,  0.01664362
>>> }
>>> cartesian;
>>> basis=6-31G(d,p)
>>> {rhf
>>> save,2101.2
>>> PRINT,2
>>> }
>>> put,molden,rhf.molden;
>>>
>>> LOCALI,BOYS;
>>> ORBITAL,2101.2;
>>> OCC,15;
>>> CORE,4;
>>> GROUP,1.1,-15.1;
>>> GROUP,16.1,-90.1;
>>> NOORDER;
>>> put,molden,localize.molden;orbital,2101.2
>>>
>>> merge;
>>> orbital,2101.2,local(boys);
>>> move,1.1,90.1;
>>> rotate,7.1,11.1,90;
>>> rotate,8.1,12.1,90;
>>> rotate,16.1,45.1,90;
>>> rotate,17.1,58.1,90;
>>> rotate,18.1,63.1,90;
>>> rotate,19.1,81.1,90;
>>> rotate,20.1,82.1,90;
>>> print,2;
>>> save,4102.2;
>>> put,molden,alter.molden;orbital,4102.2
>>> {multi;
>>> occ,20;
>>> closed,10;
>>> wf,30,1;
>>> start,4102.2;
>>> maxit,64;
>>> }
>>> put,molden,multi.molden;
>>> optg;
>>> put,molden,opt.molden;
>>>
>>> When the job runs in parallel, it will gives the error message:
>>>
>>> Number of orbital rotations:    1500     ( 100 Core/Active  700
>>> Core/Virtual   0 Active/Active  700 Active/Virtual) Total number of
>>> variables:     65004
>>>
>>>
>>> ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY
>>> CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME
>>>
>>> USED MEMORY IN cislow:         1952647   1977757
>>> FREE MEMORY IN cislow:        48047253  48022143
>>> ? Error
>>> ?  Inconsistent memory
>>> ? The problem occurs in check_address
>>>
>>> GLOBAL ERROR fehler on processor   0
>>>
>>>
>>> What is wrong with my input, or is this a bug?
>>>
>>> Thank you,
>>>
>>> ZZ
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>> --
>> Prof. Peter J. Knowles
>> School of Chemistry, Cardiff University, Main Building, Park Place,  
>> Cardiff CF10 3AT, UK
>> Telephone: +44 29208 79182 Fax: +44 2920874030 Email
>> KnowlesPJ at Cardiff.ac.uk WWW
>> http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
>>
>>
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-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637