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

[张凤]

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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