no scf iteration !


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Hi

nwchem doesn't write the error in the output file but we can see the error was written as the PBS' output.


the last lines of output :

     Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08


Setting tolerance for linear dependence to 1.00D-08

     Superposition of Atomic Density Guess
-------------------------------------

Sum of atomic energies:      -14376.85600733

     Non-variational initial energy
------------------------------

Total energy =  -13709.668227
1-e energy = -264879.919650
2-e energy = 128772.985915
HOMO = -0.419648
LUMO = -0.417588

  Time after variat. SCF:    384.9
Time prior to 1st pass: 384.9
0:Terminate signal was sent, status=: 15
(rank:0 hostname:node118.hpc pid:24091):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigTermHandler():472 cond:0
"run/a.out" 3212L, 214899C

The error that could be found in my PBS output:

1: WARNING:armci_set_mem_offset: offset changed 65536 to 98304
3: WARNING:armci_set_mem_offset: offset changed 65536 to 98304
4: WARNING:armci_set_mem_offset: offset changed 65536 to 98304
mpirun: killing job...

mpirun: abort is already in progress...hit ctrl-c again to forcibly terminate

Last System Error Message from Task 20:: Numerical result out of range
forrtl: error (78): process killed (SIGTERM)

Stack trace terminated abnormally.
Last System Error Message from Task 21:: Numerical result out of range
forrtl: error (78): process killed (SIGTERM)

Stack trace terminated abnormally.
Last System Error Message from Task 22:: Numerical result out of range
forrtl: error (78): process killed (SIGTERM)

Stack trace terminated abnormally.
Last System Error Message from Task 23:: Numerical result out of range
forrtl: error (78): process killed (SIGTERM)


Sincerely Yours
Masoud