Hi all,
Anyone know more about this error statement? I looked up the code behind util_jacobi and don't understand how ierr=1 is even possible.
For context, I'm trying to add anharmonic contributions into my IR calculation for a molecule with 41 atoms. At run time, my log file eventually stated "Starting diagonal potential on a grid of 16 points for 117 normal modes" It made it through a little over 100 normal modes find. Starting with normal mode twelve, it failed to converge. Normal mode 11 was the same story. The first grid point of normal mode 10 (the last positive frequency normal mode) and then threw an error message beginning with the text below. I thought the error may be related to the failed convergence, so I added the keyword cgmin to the DFT block, increased the max iterations and restarted. Unfortunately, the job immediately throws the same error. I'll attach my input script below the error message.
warning !
*-*-*-*-*
SCF HAS NOT CONVERGED at this vscf point!
VSCF: Energy and dipole for grid point 1 along mode 10
NWChem DFT Module
-----------------
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 3-21g 2 2 2s
C 3-21g 5 9 3s2p
Si 3-21g 7 13 4s3p
Caching 1-el integrals
------------------------------------------------------------------------
util_jacobi: ierr 1
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
7: task dft vscf
------------------------------------------------------------------------
------------------------------------------------------------------------
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
0:0:util_jacobi: ierr:: 1
(rank:0 hostname:n1293.becn pid:19172):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
util_jacobi: ierr 1
------------------------------------------------------------------------
Here's my input. Note that I don't think the driver block is doing anything:
echo
start excitingIR
scratch_dir /scratch
memory stack 60 heap 2 global 60 gb noverify
geometry units angstrom noautoz nocenter noautosym
load GroundBreakingMolecule.xyz
end
BASIS "ao basis" spherical PRINT
H library 3-21g
C library 3-21g
Si library 3-21g
END
dft
xc b3lyp
odft
mult 1
mulliken
direct
maxiter 200
end
driver
xyz xyzfiles/GroundBreakingMolecule
maxiter 400
end
freq
temp 3 298.15 373.15 473.15
animate
end
task dft vscf
|