[molpro-user] ARMCI error

[Nayla El-Kork]

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
 ARMCI 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. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -121.47049571     0.00000000    -0.05095026  0.86D-02  0.40D-02   717.74
    1     2     2     1.00000000     0.00000000  -121.43077151     0.00000000    -0.05077280  0.91D-02  0.38D-02   717.74
    1     3     3     1.00000000     0.00000000  -121.35057309     0.00000000    -0.05413138  0.16D-01  0.40D-02   717.74
    1     4     4     1.00000000     0.00000000  -121.32339433     0.00000000    -0.04512373  0.57D-02  0.40D-02   717.74
    1     5     5     1.00000000     0.00000000  -121.22638896     0.00000000    -0.05146752  0.14D-01  0.45D-02   717.74
    1     6     6     1.00000000     0.00000000  -121.01835267     0.00000000    -0.04977523  0.30D-01  0.48D-02   717.74


*******computation stops here**********


Please can anyone help?


Thank you.

Nayla.

Dr. Nayla El-Kork
Assistant Professor, Applied Mathematics and Sciences (Sharjah Campus)
[cid:logo121987d]
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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