Running NWChem on KBr using LANL2DZ ecp shoots error message into the .out file
Clicked A Few Times
10:57:58 PM PDT - Tue, May 27th 2014
Hi All,

I ran NWChem on KBr using LANL2DZ_ecp (basis set), and setting memory to 1000 mb, the job didn't run successfully, it died by shooting the below pasted error message into the .out file.

Error Message:

Last System Error Message from Task 0:: Inappropriate ioctl for device
MA_verify_allocator_stuff: starting scan ...
stack block 'mo occ', handle 23, address 0x309babb0:
       current right signature 0 != proper right signature 1431655765
stack block , handle 20, address 0x309bacb0:
 
       current checksum 9223372037670284680 != stored checksum 815508886
0:Segmentation Violation error, status=: 11
(rank:0 hostname:***.****.com pid:23631):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0


Input file Information:

title "B3LYP/LANL2DZ_ECP/zora"
memory total 1000 mb
echo
geometry units angstroms
K1 -3.6407540000000 1.2163390000000 1.4749370000000
Br2 -0.4712330000000 1.2714600000000 1.4749370000000
end
basis
potassium library LANL2DZ_ECP
bromine library LANL2DZ_ECP
end

DFT
XC B3LYP
END

RELATIVISTIC
ZORA ON
END

task dft energy

Suggestions and help are appreciated.
Thanks in advance.

Tatireddy

Forum Vet
8:42:19 AM PDT - Wed, May 28th 2014
ecp section missing
Tatireddy,
You need to define the ECP section when using a LANL2DZ_ECP basis set, as in the example below


title "B3LYP/LANL2DZ_ECP/zora"
memory total 1000 mb
echo
geometry units angstroms
 K  -3.640754 1.216339 1.474937
 Br -0.471233 1.271460 1.474937
end

basis
* library LANL2DZ_ECP
end

ecp
* library LANL2DZ_ECP
end

DFT
 XC B3LYP
END

RELATIVISTIC
 ZORA ON
END

task dft energy

Clicked A Few Times
9:35:10 AM PDT - Wed, May 28th 2014
Edoapra,

Thank you for the quick response.

Tatireddy


Forum >> NWChem's corner >> Running NWChem