[molpro-user] An unsuccessful Molpro termination without an error message

[Ol Ga]

Dear Molpro users and Developers,

Would you please suggest how to treat the situation when MOLPRO 2009.1
aborts unsuccessful (the job is not complete) but without error message?

 Additional information: MOLPRO on
http://www.nersc.gov/nusers/systems/carver/

6Gb/proc but we used 20 nodes and reduced a number of proc per node to 4
proc to increase twice RAM per thread. Hence, we can use 12 Gb per thread.

ARCHNAME  : Linux/x86_64

 FC        : /usr/common/usg/pgi/10.3/linux86-64/10.3/bin/pgf90

 FCVERSION : 10.3

 BLASLIB
  : -L/usr/common/usg/mkl/10.2.2.025/lib/em64t -lmkl_intel_ilp64
-lmkl_sequential
 -lmkl_core

 id        : lbl



Input file:

***,for molpro

 memory, 1500,m

 geomtyp=xyz

 geometry={

  9

  C              1.2161039424  -0.2039410323   0.5982856002

  C              2.0014322291  -0.2678446520  -0.5478486196

  H              2.7259403611   0.4959259713  -0.7623311408

  H              1.7916050225  -0.9833194730  -1.3218753720

  H              0.6492539822  -1.0679929648   0.8949804060

  H              1.5335932676   0.4278736078   1.4072982739

  O             -0.2716324651   0.9144777229   0.1781837837

  O             -1.8618804350  -0.5856308591   0.3288621744

  O             -1.2522679048   0.1780536793  -0.4556371056

 }

 basis={O=VDZ,C=VDZ,H=VDZ}

 {hf;wf,40,1,0,0}

 {multi,MAXIT=512;occ,24;closed,15;wf,40,1,0,0}

 {rs2,maxit=512,maxit=512}

 {optg,gradient=1.d-3,MAXIT=100,method=DIIS}

 ---

The last part of output file:

0.00000006  0.13D-09  0.52D-11  4616.28

    9     1     1     1.22149666    -0.71718723  -303.19242479
0.00000000    -0.00000014  0.20D-10  0.56D-12  5108.19

 Energy contributions for state 1.1:

 ===================================



            Energy contr.      SQ.Norm of FOWF

 Space I     -0.01229182          0.00752070

 Space S     -0.21299291          0.08504430

 Space P     -0.49190250          0.12893166

-------------- end of output


Please, Would ask some additional questions?
1) Is it really huge task?
2) Is there any problem with molpro running on mixed (shared/distribured
memory = smp/mpi) clusters?
3) Is there any difference MOLPRO 2008 vs. MOLPRO 2009?



Sincerely,

PhD student Oleg B. Gadzhiev