| 10:29:30 AM PST - Mon, Nov 26th 2012 |
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Searching for the error message you would have been able to find where this is happening. Try fixing it in cphf/cphf_solve2.F. Don't know if it will work as it should but worth a short. After that, I have to give up on finding quick solution.
Bert
Quote:Ohlincha Nov 22nd 4:58 amBert,
Thank you for putting all this effort into this.
NWChem now compiles fine and without any other modification.
Running a normal calculation works fine and gives the expected results.
Running a calculation with
set dft:wah .true.
however gives a fatak error
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 7
nopen = 0
variables = 175
# of vectors = 3
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 30
SCF residual: 0.36977616114820894
------------------------------------------------------------------------
cphf_solve2:SCF residual greater than 1d-2 0
------------------------------------------------------------------------
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:cphf_solve2:SCF residual greater than 1d-2:: 0
(rank:0 hostname:beryllium pid:1125):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
I presume that the residual will somehow corresponds to the HF exchange and that there's an additional modification which is needed somewhere. |