[molpro-user] Molpro-user Digest, Vol 48, Issue 11

[张凤]

Thank you very much for the quick response!


Feng


> -----Original E-mail-----
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> Sent Time: 2012-7-20 19:00:02
> To: molpro-user at molpro.net
> Cc: 
> Subject: Molpro-user Digest, Vol 48, Issue 11
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> Today's Topics:
> 
>    1. Re: jobs always hang at HF step when using paralleled
>       Molpro2010 (Andy May)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Thu, 19 Jul 2012 14:26:35 +0100
> From: Andy May <MayAJ1 at cardiff.ac.uk>
> To: ?? <feng2011 at ustc.edu.cn>
> Cc: molpro-user at molpro.net
> Subject: Re: [molpro-user] jobs always hang at HF step when using
>  paralleled Molpro2010
> Message-ID: <50080B0B.7070303 at cardiff.ac.uk>
> Content-Type: text/plain; charset=UTF-8; format=flowed
> 
> Feng,
> 
> I reproduced this problem. Apparently the values in the default tuning 
> file cause the hang. A fix is to simply remove tuning.rc file which 
> should allow the calculation to run.
> 
> I will file a bug report about the tuning values.
> 
> Best wishes,
> 
> Andy
> 
> On 11/07/12 10:32, ?? wrote:
> > Dear Molpro users,
> >      I'm using the paralleled Molpro2010. I tried to run the following test input  by multiple cpu, it also hanged at the first iteration of HF calculation. Only when I changed the basis set into sto-3g, the job ran normally.  However, if I just use one cpu, this job is OK.
> >
> >     Anyone knows what's wrong with my program or system/machine?
> >
> >     Feng
> >
> >     University of Science and Technology of China
> >
> >
> >
> >   gprint,orbitals;
> >   memory,80,m
> >   geomtyp=xyz
> >   geometry={
> >     21
> >   c2c3-ts5
> >   C1          1.2238380424       -0.0276443314       -0.4036604355
> >   C2          0.8367969804        1.3427669565        0.1456005673
> >   C3        -2.9149454861        0.7593633317       -0.5569703613
> >   C4         -2.0705833731       -0.1093627655        0.3647940640
> >   C5         -1.1499930685       -1.1044773656       -0.4031864888
> >   C6          0.3094551389       -1.1714066363        0.1165734033
> >   H1          0.8818000757        1.4783849149        1.2206890101
> >   H2          1.1082887641        2.2128383657       -0.4402625063
> >   H3         -1.4568480128        0.5575102618        1.0094946250
> >   H4         -2.7172285174       -0.6686839241        1.0461262344
> >   H5         -1.5831708294       -2.1019080550       -0.3388120354
> >   H6         -1.1290127848       -0.8433463234       -1.4603852203
> >   H7          0.3154801601       -1.1785468417        1.2050906031
> >   H8          0.7416683198       -2.1155478630       -0.2097728789
> >   H9          1.1199955881        0.0042817534       -1.5140586892
> >   C7          2.7109990330       -0.3369756832       -0.0856702545
> >   H10          3.0112410890       -1.2803431052       -0.5351767462
> >   H11          3.3542713451        0.4460598667       -0.4757294581
> >   H12          2.8684065729       -0.4043606084        0.9881124949
> >   H13         -3.4390537378        1.5980898295       -0.1141782712
> >   H14         -3.4160100897        0.2808575626       -1.3913657765
> > }
> >
> >   basis=vdz
> >   cartesian
> >
> > {uhf
> > occ,28;wf,56,1,0
> > orbital,2200.1}
> >
> > {multi;
> > occ,31;close,25;
> > orbital,2141.2}
> >
> >
> >
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> >
> 
> 
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> End of Molpro-user Digest, Vol 48, Issue 11
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