Hi,
I wanted to use the ANO-RCC basis set in dft theory but failed.
Below is the input file:
memory total 10000 mb
geometry
U 0.000000 0.000000 0.000000
end
charge 0
basis spherical
U library ANO-RCC
end
relativistic
ZORA
end
dft
#print "final evals" "final vectors"
odft
xc rpbe
iterations 300
grid xfine
mult 5
end
task dft
The part of the output file is below:
Superposition of Atomic Density Guess
-------------------------------------
------------------------------------------------------------------------
cguess.fh: increase nb to 519
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
45: task dft
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
Last System Error Message from Task 0:: Inappropriate ioctl for device
In: PMI_Abort(519, application called MPI_Abort(comm=0xC4000007, 519) - process 0)
0:0: cguess.fh: increase nb to:: 519
(rank:0 hostname:node227 pid:12069):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
slurmd[node227]: *** STEP 1902458.0 KILLED AT 2013-09-16T00:15:36 WITH SIGNAL 9 ***
slurmd[node232]: *** STEP 1902458.0 KILLED AT 2013-09-16T00:15:36 WITH SIGNAL 9 ***
srun: Job step aborted: Waiting up to 2 seconds for job step to finish.
slurmd[node227]: *** STEP 1902458.0 KILLED AT 2013-09-16T00:15:36 WITH SIGNAL 9 ***
slurmd[node232]: *** STEP 1902458.0 KILLED AT 2013-09-16T00:15:36 WITH SIGNAL 9 ***
srun: error: node232: tasks 4-5: Killed
srun: error: node227: task 0: Exited with exit code 7
srun: error: node227: tasks 1-3: Killed
Can anyone give some hints?
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