[Molpro-user] Molpro executable hang on single node multi-proc run

[Jason Byrd]

Dear molpro users,

I am running the evaluation version of molpro 2008.5 for testing before 
my research group buys the full version.  Currently  I am doing a ECP 
FCI run with a reasonably large basis set for Li2, and the processes 
freezes after x (appears arbitrary) time.  What I mean by freeze is that 
the process threads will stop counting and more often than not remain 
running but at 0% cpu and memory.  It is running on an emt64t intel 2 
proc quad core with 8 gb ram.  Are there any specific debugging or 
system configuration settings I should look into? or even any thing else 
to fix this.

Jason


***,FCI for li2; jason cvtz experimental

  geometry={
  ang;
  2;
  Li, 0.0,R,0.00;
  Li, 0.0,-R,0.00;}

basis={
ecp,li,SBKJC;
!bla
s,Li,0.66010000E+04,0.98970000E+03,0.22570000E+03,0.64290000E+02,0.21180000E+02,0.77240000E+01,0.30030000E+01,0.12120000E+01,0.49300000E+00,0.95150000E-01,0.47910000E-01,0.22200000E-01
c,1.12,0.11700000E-03,0.91100000E-03,0.47280000E-02,0.19197000E-01,0.63047000E-01,0.16320800E+00,0.31482700E+00,0.39393600E+00,0.19691800E+00,0.99970000E-02,-0.54020000E-02,0.17040000E-02
c,1.12,-0.18000000E-04,-0.14200000E-03,-0.74100000E-03,-0.30200000E-02,-0.10123000E-01,-0.27094000E-01,-0.57359000E-01,-0.93895000E-01,-0.12109100E+00,0.27660800E+00,0.54954800E+00,0.27738500E+00
c,10.10,0.10000000E+01
c,11.11,0.10000000E+01
c,12.12,0.10000000E+01
p,Li,0.62500000E+01,0.13700000E+01,0.36720000E+00,0.11920000E+00,0.44740000E-01,0.17950000E-01
c,1.6,0.33880000E-02,0.19316000E-01,0.79104000E-01,0.27409500E+00,0.51948800E+00,0.28442300E+00
c,4.4,0.10000000E+01
c,5.5,0.10000000E+01
c,6.6,0.10000000E+01
d,Li,0.34400000E+00,0.15300000E+00,0.68000000E-01
c,1.1,0.10000000E+01
c,2.2,0.10000000E+01
c,3.3,0.10000000E+01
f,Li,0.24600000E+00,0.12920000E+00
c,1.1,0.10000000E+01
c,2.2,0.10000000E+01
g,Li,0.23800000E+00
c,1.1,0.10000000E+01
!core-corr functions
s,li,10.5312774432
s,li,4.0529638411
s,li,1.3348062293
p,li,4.9725550370
p,li,16.6288182114
p,li,1.6991632061
d,li,10.5551766814
d,li,3.0582755118
f,li,6.6306837249
spdf,li,even,nprim=1;
}

pesgrid=[2.6800,2.7000,2.7200,2.7400,2.7600,2.7800,2.8000,2.8200,2.8400,2.8600,2.8800,2.9000,2.9200,2.9400,2.9600,2.9800,3.0000,3.02,3.04,3.1]

!R=100.0
!rhf
!{FCI;
!wf,2,1,0}  ! if we are using the PP, should only care about 2 electrons
!lili=energy ! asymptotic energy
lili=-0.39269404

DO I=1,#pesgrid
  R=pesgrid(I)/2
  geometry={
  ang;
  2;
  Li, 0.0,R,0.00;
  Li, 0.0,-R,0.00;}

  rhf
  {FCI;
  wf,2,1,0}  ! if we are using the PP, should only care about 2 electrons
  li2(I)=energy  ! equilibrium bond energy
  final(I)=li2(I)-li_li  ! the D_e is the difference
ENDDO !I
  table,pesgrid,final


-- 
Jason Byrd
Graduate Student
Department of Physics
University of Connecticut U-3046
2152 Hillside Road
Storrs, CT 06269-3046

Office: P209 Tel: 860-486-3484   
Email: byrd at phys.uconn.edu