From NWChem
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| 2:07:54 PM PST - Fri, Dec 23rd 2011 |
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Here's as much information as the application provides via print high in the qmmm block:
...{regular output}
Nuclear repulsion energy = 116449.2515172895
Bq nuclear interaction energy = 96.77135125975742
Time after variat. SCF: 67.8
Time prior to 1st pass: 70.1
bgj_get_scf_method: error reading rtdb 1
bgj_get_scf_method: error reading rtdb 1
------------------------------------------------------------------------
bgj_get_scf_method: error reading rtdb 1
------------------------------------------------------------------------
bgj_get_scf_method: error reading rtdb 1
current input line :
0:
bgj_get_scf_method: error reading rtdb 1
bgj_get_scf_method: error reading rtdb 1
bgj_get_scf_method: error reading rtdb 1
------------------------------------------------------------------------
bgj_get_scf_method: error reading rtdb 1
bgj_get_scf_method: error reading rtdb 1
bgj_get_scf_method: error reading rtdb 1
bgj_get_scf_method: error reading rtdb 1
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
bgj_get_scf_method: error reading rtdb 1
current input line :
------------------------------------------------------------------------
bgj_get_scf_method: error reading rtdb 1
bgj_get_scf_method: error reading rtdb 1
bgj_get_scf_method: error reading rtdb 1
bgj_get_scf_method: error reading rtdb 1
------------------------------------------------------------------------
------------------------------------------------------------------------
bgj_get_scf_method: error reading rtdb 1
bgj_get_scf_method: error reading rtdb 1
------------------------------------------------------------------------
bgj_get_scf_method: error reading rtdb 1
bgj_get_scf_method: error reading rtdb 1
------------------------------------------------------------------------
...
An error occured in the Runtime Database
...
12:12:bgj_get_scf_method: error reading rtdb:: 1
18:18:bgj_get_scf_method: error reading rtdb:: 1
Application 4856404 exit codes: 134
Application 4856404 exit signals: Killed
Application 4856404 resources: utime ~390s, stime ~15s
INPUT:
start CpI_OOR_OOO_QMMM
memory global 500 mb heap 10 mb stack 1500 mb
permanent_dir /scratch/scratchdirs/cchang/HRHERTFN8g6tWCqK_1/perm
scratch_dir /scratch/scratchdirs/cchang/HRHERTFN8g6tWCqK_1/scr
print medium
ECHO
title "QMMM of large-QM section including HYDHAB"
basis
* library "Ahlrichs_pVDZ"
end
dft
ODFT; MULT 37; XC b3lyp
iterations 200;
vectors input e9reordered_to_QMMM.movecs output HRHERTFN8g6tWCqK_1.movecs
incore noio nodisk
end
charge -5
md
system CpI
msa 5000
end
qmmm
eref 0.0
bqzone 9.0
mm_charges linkbond
link_atoms hydrogen
link_ecp auto
print high
end
task qmmm dft energy
Thanks
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