[molpro-user] ARMCI error

[Andy May]

Nayla,

Please could you send me the full output file, and if this is a source 
code install please additionally send the CONFIG file.

Best wishes,

Andy

On 23/01/14 18:45, Nayla El-Kork wrote:
>
> Dear Molpro users,
>
> I trying to  run  MOLPRO files on a cluster in parallel mode ( on 3
> nodes) , however the program gets stuck at one point and gives me the
> following error:
>
> *ERROR in 'abs(expr)' operand type mismatch
> *
> followed by
> A*RMCI aborting -18084 (0xffffb95c).
> ERROR in 'abs(expr)' operand type mismatch*
>
> then followed by:
>
> *ARMCI aborting 2 (0x2).
> system error message: Invalid argument
> *
> If I run the same program on 1 node, I have:
>
>
> *ERROR in 'abs(expr)' operand type mismatch*
>
>
> but no ARMCI message, and the program finishes smoothly.
>
> I have attached to this mail a copy of 2 typical output error file, when
> the computation gets stuck.
> On the corresponding .out file, the program stops after the first set of
> iterations ( as per below)
>
>
>
> ITER. STATEROOTSQ.NORMCORR.ENERGYTOTAL ENERGYENERGY
> CHANGEDEN1VAR(S)VAR(P)TIME
> 1111.000000000.00000000-121.470495710.00000000-0.050950260.86D-020.40D-02717.74
> 1221.000000000.00000000-121.430771510.00000000-0.050772800.91D-020.38D-02717.74
> 1331.000000000.00000000-121.350573090.00000000-0.054131380.16D-010.40D-02717.74
> 1441.000000000.00000000-121.323394330.00000000-0.045123730.57D-020.40D-02717.74
> 1551.000000000.00000000-121.226388960.00000000-0.051467520.14D-010.45D-02717.74
> 1661.000000000.00000000-121.018352670.00000000-0.049775230.30D-010.48D-02717.74
>
> *******computation stops here**********
>
>
> Please can anyone help?
>
>
> Thank you.
>
> Nayla.
>
> Dr. Nayla El-Kork
> Assistant Professor, Applied Mathematics and Sciences (Sharjah Campus)
>
> Khalifa University of Science, Technology & Research (KUSTAR)
> P.O. Box: 573, Sharjah, UAE
> T : +971-(0)6-5978828
> F : +971-(0)6-5611789
> E : nayla.elkork at kustar.ac.ae <mailto:nayla.elkork at kustar.ac.ae>
>
>
>
>
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