From NWChem
Viewed 2325 times, With a total of 3 Posts
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Just Got Here
Threads 2
Posts 2
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| 8:39:39 AM PST - Tue, Feb 28th 2012 |
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I am having some slight problems with a series of molecules I am working on, everytime I try to use an accuracy beyond the default (for medium accuracy or lower I don't get any kind of message) I keep getting messages about the grid integrated density not matching my requested integration accuracy
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 102.76 102762738
Stack Space remaining (MW): 104.85 104852734
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -987.8389860857 -3.22D+03 4.14D-03 1.56D+00 160.7
Grid integrated density: 177.999901345377
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 2 -988.0213031078 -1.82D-01 2.29D-03 1.76D-01 405.7
I have try many things---increasing guess accuracy, 2e integral tolerance, providing starting vectors from previous HF runs, etc, etc, etc...---but none of them seems to work.
Would anyone be so kind to give me a hint as of how can I overcome these issues?
Here is part of my input
start test-1
title "SPE"
memory total 300 mw
geometry units angstroms
.
.
.
symmetry c1
end
basis spherical
* library Def2-SV(P)
end
basis "cd basis" spherical
* library "Ahlrichs Coulomb Fitting"
end
dft
xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0
cam 0.30 cam_alpha 0.25 cam_beta 0.75
direct
convergence energy 1e-7 density 1e-6 gradient 5e-5
grid fine
iterations 100
end
task dft
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
Threads 4
Posts 155
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| 12:25:43 PM PST - Wed, Feb 29th 2012 |
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Hi, There are no issues here. It's just a warning. If the integrated density stays roughly the same for the full SCF, there's no issue. Please let us know if it deviates a lot.
Best regards,
-Niri
niri.govind@pnnl.gov
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Just Got Here
Threads 0
Posts 1
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| 8:59:45 AM PST - Sat, Mar 3rd 2012 |
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ZMATRIX
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Hello nwchem users,
I can not figure out what is wrong with my input. As far I know all tags must be unique, so I could use Ti instead of Ti1!?
....
geometry units angstroms
symmetry group C3v
zmatrix
X
Ti1 1 h
B2 1 r 2 90.0
B3 1 r 2 90.0 3 120.0
B4 1 r 2 90.0 3 -120.0
variables
r 0.9578
h 1.9278
end
end
It produces:
------------------
THE 3-D PIECE OF -Z- DATA FOR ATOM = 2 IS NEITHER FLOATING POINT
NOR ALPHANUMERIC OR COULD NOT BE MATCHED WITH A VARIABLE. STOP
IAT= 2 ZMAT= 2 1 0 0 0 0.00000 0.00000 0.00000
------------------------------------------------------------------------
JOB STOPPED
PROGRAM STOP IN - ZDAT -
------------------------------------------------------------------------
------------------------------------------------------------------------
CALLS IT QUIT FROM HND_HNDERR 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
16: end
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section: No section for this category
0:0: CALLS IT QUIT FROM HND_HNDERR:: 0
(rank:0 hostname:matrix pid:715):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0: ARMCI aborting 0 (0).
Any suggetions are appreciated
kindly regards
alfred
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 5
Posts 598
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| 1:24:09 PM PST - Wed, Mar 7th 2012 |
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Alfred,
I don not see this error at all. Ti1 etc. work perfectly fine. Do you see this at the beginning of the run? Please post the full input deck for me to test.
Also, keep in mind that C3V symmetry will be applied to the 4 atoms. You end up with 19 atoms, 1 Ti1 and 6 B2, 6 B3, and 6 B4.
Bert
Quote:Borix Mar 3rd 3:59 pmHello nwchem users,
I can not figure out what is wrong with my input. As far I know all tags must be unique, so I could use Ti instead of Ti1!?
....
geometry units angstroms
symmetry group C3v
zmatrix
X
Ti1 1 h
B2 1 r 2 90.0
B3 1 r 2 90.0 3 120.0
B4 1 r 2 90.0 3 -120.0
variables
r 0.9578
h 1.9278
end
end
It produces:
------------------
THE 3-D PIECE OF -Z- DATA FOR ATOM = 2 IS NEITHER FLOATING POINT
NOR ALPHANUMERIC OR COULD NOT BE MATCHED WITH A VARIABLE. STOP
IAT= 2 ZMAT= 2 1 0 0 0 0.00000 0.00000 0.00000
------------------------------------------------------------------------
JOB STOPPED
PROGRAM STOP IN - ZDAT -
------------------------------------------------------------------------
------------------------------------------------------------------------
CALLS IT QUIT FROM HND_HNDERR 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
16: end
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section: No section for this category
0:0: CALLS IT QUIT FROM HND_HNDERR:: 0
(rank:0 hostname:matrix pid:715):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0: ARMCI aborting 0 (0).
Any suggetions are appreciated
kindly regards
alfred |
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