a new user of nwchem, several issue for help!!


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and its output is ...
detailed output is

...
 Caching 1-el integrals

           General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms  : 3
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge  : -1 (charge should be -0.9, but is shown as -1)
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 13
number of shells: 9
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04

             XC Information
--------------
...

Integral file          = ./h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 3249444
No. of bits per label = 8 No. of bits per value = 64

Last System Error Message from Task 0:: Numerical result out of range


MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode 11.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.


MA_verify_allocator_stuff: starting scan ...
stack block 'DENS', handle 63, address 0x2b2c50e6a230:
       current checksum 13787195202806311060 != stored checksum 13799611636979891228