DFT calculation on spin-orbit couplings: Insufficient memory in ecp int2

Clicked A Few Times

9:13:11 AM PDT - Tue, Apr 8th 2014

Hello everybody!
I'm running my first computations with Nwchem.
As said in the post title, I'm intersted in calculating second-order spin-orbit couplings.

this is my input:

start hocl_sodft
echo
Memory total 23000 mb
charge 0
geometry noautoz noautosym units angstrom

zmatrix

H
O 1 ho
Cl 2 ocl 1 a1

constants

ho 0.963282335298047
ocl 1.693339610308074
a1 102.908236727500196

end

end
basis "ao basis" cartesian print
...
END
ECP
...
END
SO
...
END
dft

mult 1

xc b3lyp

odft

grid fine

convergence energy 1.000000E-08

convergence density 1.000000E-06

convergence gradient 1E-06

iterations 100

end
task dft
task sodft

For the water molecule, everything worked fine: however, when I tried with heavier molecules (with halogens), I received the following error:

NWChem DFT Module

                                -----------------

 Caching 1-el integrals

 Insufficient memory in ecp_int2       99

I think there should be an error in the memory space definition, beacuse it's not possible that a dft energy calculation (with simple basis set) dosn't run with 23000Mb.... :-)

Thank you in advance for your help!

Best,
Daniela

Forum Vet

9:57:48 AM PDT - Wed, Apr 9th 2014
Daniela Could you post the complete input file? It is likely that you have hit a NWChem bug and, in order to debug it, we need the full input file.

Clicked A Few Times

2:29:37 AM PDT - Thu, Apr 10th 2014

Yes, of course!!

start hobr-sodft
echo
Memory total 23000 mb
charge 0
geometry noautoz noautosym units angstrom

zmatrix

H
O 1 ho
Br 2 obr 1 a1
constants
ho 0.962794853275482
obr 1.819610101790230
a1 103.452259890883681

end

end
basis "ao basis" cartesian print

BASIS SET: (4s)

H S

    13.3600000              1.0000000

H S

     2.0130000              1.0000000

H S

     0.4538000              1.0000000

H S

     0.1233000              1.0000000

BASIS SET: (4s,4p)

O S

     8.6570000              1.0000000

O S

     0.8692000              1.0000000

O S

     0.3994000              1.0000000

O S

     0.1978000              1.0000000

O P

    13.3400000              1.0000000

O P

     3.0160000              1.0000000

O P

     0.8489000              1.0000000

O P

     0.2371000              1.0000000

BASIS SET: (3s,3p,4d)

Br S

     1.3800000              1.0000000

Br S

     0.5223000              1.0000000

Br S

     0.1727000              1.0000000

Br P

     2.5370000              1.0000000

Br P

     0.4497000              1.0000000

Br P

     0.1396000              1.0000000

Br D

    62.4100000              1.0000000

Br D

    17.2700000              1.0000000

Br D

     5.5830000              1.0000000

Br D

     1.7320000              1.0000000

END
ECP
O nelec 2
O ul
2 10.02859998 -0.79842000
2 34.19799995 -5.76684701
1 100.00389957 -1.48645601
O S
2 2.24790001 11.21630394
2 2.40490001 -16.34447694
1 4.37400001 1.04294400
0 2.18920001 2.19389099
Br nelec 18
Br ul
2 2.54780006 -3.20746708
2 9.90429974 -17.81955910
2 32.94390106 -41.36774826
2 98.63279724 -102.00952911
1 287.78079224 -13.96452522
Br S
2 1.81379998 41.54266739
2 2.07699990 -130.86531067
2 2.65140009 229.11135864
2 3.39140010 -139.15881348
1 5.07940006 34.69166565
0 22.00860023 3.13891602
Br P
2 2.34380007 -68.31208801
2 2.78999996 236.41137695
2 3.77500010 -285.20968628
2 5.22399998 192.27485657
1 15.22420025 13.39648247
0 14.20930004 5.33779001
END
SO
Br ul
2 2.54780006 -0.039374
2 9.90429974 0.262533
2 32.94390106 -0.562529
2 98.63279724 2.001467
1 287.78079224 0.751481
Br P
2 2.34380007 -2.114400
2 2.78999996 8.375434
2 3.77500010 -12.007087
2 5.22399998 5.418710
1 15.22420025 -0.570016
0 14.20930004 0.023705
O ul
2 10.028600 0.007783
2 34.198000 -0.006240
1 100.003900 0.036949
END
dft

mult 1

xc b3lyp

odft

grid fine

convergence energy 1.000000E-08

convergence density 1.000000E-06

convergence gradient 1E-06

iterations 100

end
task dft
task sodft

thank you!

Dani

Forum Vet

11:10:41 AM PDT - Fri, Apr 11th 2014
Daniela Here is how to the fix the bug you have uncovered by recompiling your NWChem binary cd $NWCHEM_TOP/src wget http://nwchemgit.github.io/images/Ecpmem.patch.gz gzip -d Ecpmem.patch cd NWints/api make cd ../.. make link

Clicked A Few Times

5:13:24 AM PDT - Thu, Apr 24th 2014

Quote:Edoapra Apr 11th 6:10 pm

Daniela
Here is how to the fix the bug you have uncovered by recompiling your NWChem binary


cd $NWCHEM_TOP/src
wget http://nwchemgit.github.io/images/Ecpmem.patch.gz
gzip -d Ecpmem.patch
cd NWints/api
make
cd ../..
make link

Hello,
thanks for helping me.

However it didn't completely work. The input is always the same, but now the error is:

                                NWChem DFT Module

                                -----------------

 Caching 1-el integrals

------------------------------------------------------------------------

 Insufficient memory in ecp_local2       99

Thank you in advance, again!

Best,
Daniela

Forum Regular

9:09:30 AM PDT - Thu, Apr 24th 2014
Hi Daniela, It seems that in the presence of both ECPs and SO ECPs the memory estimator would always pick the last value of the estimated memory rather than the maximum. The patch below addresses this: cd $NWCHEM_TOP/src wget http://nwchemgit.github.io/images/Ecpmem2.patch.gz gunzip -d Ecpmem2.patch patch -p0 < Ecpmem2.patch cd NWints/api make cd ../.. make link For me this fixed the problem with the HOBr molecule you posted above. Please give this a try and let me know if any problems persist. Huub

Clicked A Few Times

5:18:32 AM PDT - Fri, Apr 25th 2014
Quote:Huub Apr 24th 4:09 pm Hi Daniela, It seems that in the presence of both ECPs and SO ECPs the memory estimator would always pick the last value of the estimated memory rather than the maximum. The patch below addresses this: cd $NWCHEM_TOP/src wget http://nwchemgit.github.io/images/Ecpmem2.patch.gz gunzip -d Ecpmem2.patch patch -p0 < Ecpmem2.patch cd NWints/api make cd ../.. make link For me this fixed the problem with the HOBr molecule you posted above. Please give this a try and let me know if any problems persist. Huub Hi, It worked!!! Thank you very much! Now I can compute all the spin-orbit couplings I want! thanks again :-) best, Daniela

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