[molpro-user] jobs always hang at HF step when using paralleled Molpro2010

[Andy May]

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, 张凤 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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