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

[Andy May]

Feng,

This is now reported as a bug:

https://www.molpro.net/bugzilla/show_bug.cgi?id=3789

Best wishes,

Andy

On 20/07/12 12:02, 张凤 wrote:
> Thank you very much for the quick response!
>
> Feng
>
>
>  > -----Original E-mail-----
>  > From: molpro-user-request at molpro.net
>  > 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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