[molpro-user] Inconsistent memory?
Manhui Wang
wangm9 at cardiff.ac.uk
Wed Jul 1 16:23:48 BST 2009
Hi ZZ,
Gcc/gfortran is enough to compile molpro, and it is tested
regularly (see http://www.molpro.net/supported/). It's performance is
comparable with ifort (compilation of Molpro is faster than ifort, but
running the whole tests is slightly slower than ifort). Please use the
latest gfortran version (>=4.3.1), and make sure the Global Arrays works
properly before compiling Molpro. For details see the Installation Guide.
Best wishes,
Manhui
zhendong zhao wrote:
> Hi Manhui,
> Thank you. I can acess source code, I will try it.
> Because now I have no liscensed intel compiler, would some one comment
> gcc/gfortran compiled molpro, how about its optimization?
> Thank you very much,
>
> ZZ
>
> On Wed, 01 Jul 2009 09:56:44 +0100 Manhui Wang <wangm9 at cardiff.ac.uk>
> wrote:
>
>> 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
>>>>
>>>>
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
--
-----------
Manhui Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637
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