[molpro-user] Inconsistent memory?

[zhendong zhao]

Hi Manhui,
Thank you.
After compiling the full-patched source code using gcc/gfortran 4.3.2,
the job can finish smoothly.

ZZ

On Wed, 01 Jul 2009 16:23:48 +0100
Manhui Wang <wangm9 at cardiff.ac.uk> wrote:

> 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
> >>>>
> >>>>
> >>> _______________________________________________
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>