Raman Calculation Crashes

Just Got Here

3:24:26 PM PST - Sun, Dec 13th 2015

Hi,

I've been trying to run an optimization and raman frequency calculations a HATN TPA complex, 146 atoms and 512 electrons, and while it optimizes fine the raman calculation crashes after the Hessian one electron contribution calculation, with the error:

0:nga_get_common:check subscript failed:4608952526928270815 not in (4608952526928270815:1168) dim=2:Received an Error in Communication.

I'm running the calculation only on one cpu core, though I have tried two with no difference, and have been using 16 gb ram and have tried various combinations of heap, stack and global assignment, all with the same result.

Any suggestions?

Thanks

Input:
scratch_dir /scratch

charge 0

geometry
......
end

driver

MAXITER 500

end

memory heap 100 mb stack 100 mb global 13800 mb

basis "ao basis" spherical

* library 6-31G*

end

dft

direct

mult 1

XC B3LYP

end

property

response 1 4.282270E-2

damping 0.007

end

raman

normal

lorentzian

low 1000

high 1000

width 15.0

end

task DFT opt
task DFT raman

Forum Vet

10:59:39 AM PST - Mon, Dec 14th 2015
Could you post the complete input file? Thanks

Just Got Here

1:22:18 PM PST - Mon, Dec 14th 2015

Here is the complete file I am submitting to the cluster I am trying to run the calculation on

!/bin/sh
PBS -l nodes=nwchem:ppn=1
PBS -l mem=14000MB
PBS -l walltime=2000:00:00
PBS -q i7
PBS -j oe
PBS -m abe
PBS -N HATN_TPA_o_f

All of the above variables need to be set for each job!
#PBS -q Requests either bigio or qgen queue
JOB_TYPE Either molpro or dalton

cd $PBS_O_WORKDIR #Do not remove
cat > $PBS_JOBNAME.nw <<%EOF% #Do not remove

start HATN_TPA_o_f

title "HATN_TPA_o_f"

 scratch_dir /scratch



charge 0

geometry

C  3.331497 3.869036 0.012962

C  3.530743 2.511301 0.016213

C  2.418112 1.626144 0.009289

C  1.096594 2.180068 -0.001323

C  0.925622 3.587499 -0.000087

C  2.016876 4.441324 0.004724

C  0.215249 0.067468 0.001585

C  1.543226 -0.486526 0.006104

C  1.733134 -1.950627 0.006502

C  0.591289 -2.823739 0.002894

C  -0.772576 -2.256094 0.000341

H  4.189473 4.534211 -0.012041

H  4.526061 2.077950 0.011640

H  -0.091638 3.964416 0.025106

C  -0.957935 -0.830990 -0.000200

C  -3.040762 -2.545392 -0.003495

C  -3.224395 -1.128934 -0.004158

C  -4.544986 -0.605955 -0.006477

C  -4.185413 -3.386612 -0.005097

H  -4.003067 -4.455157 -0.004473

H  -4.639385 0.473841 -0.006864

C  -5.648235 -1.431197 -0.008024

C  -5.462211 -2.868513 -0.007250

C  3.118784 -3.769092 0.009817

C  1.984299 -4.636883 0.005126

C  4.420249 -4.338155 0.013998

C  2.193505 -6.041770 0.003944

H  1.306415 -6.664671 -0.000022

H  5.253235 -3.644599 0.017787

C  3.460660 -6.583197 0.007734

C  4.611670 -5.702587 0.013185

N  -2.167742 -0.287389 -0.002585

N  0.007605 1.375708 -0.001818

N  -1.804374 -3.090025 -0.001338

N  0.726555 -4.143262 0.001976

N  2.971557 -2.426327 0.010213

N  2.617623 0.290841 0.010193

C  -6.682793 -3.772520 -0.008807

C  -6.427463 -5.284539 -0.006837

H  -7.305220 -3.523658 -0.881634

H  -7.308605 -3.522004 0.861109

C  -7.730030 -6.096393 -0.007959

H  -5.828227 -5.561279 -0.885019

H  -5.830927 -5.559397 0.873772

C  -7.502191 -7.613574 -0.006041

H  -8.332972 -5.819240 0.869649

H  -8.330371 -5.821053 -0.887917

H  -6.899920 -7.892143 -0.883572

H  -6.902171 -7.890247 0.873628

C  -7.058226 -0.865944 -0.010428

C  -7.190665 0.661591 -0.011902

H  -7.600384 -1.264016 0.860625

H  -7.598033 -1.265520 -0.882244

C  -8.653939 1.125179 -0.014950

H  -6.682108 1.078767 0.867997

H  -6.678905 1.077347 -0.890618

C  -8.805126 2.651829 -0.016198

H  -9.167295 0.708803 -0.894511

H  -9.170616 0.709917 0.863195

H  -8.291846 3.068400 0.863253

H  -8.287870 3.067383 -0.893798

C  -10.265173 3.123777 -0.019791

H  -10.777951 2.708168 -0.899023

H  -10.782014 2.709024 0.857467

C  -10.405532 4.649704 -0.020879

H  -11.458139 4.955247 -0.023598

H  -9.932417 5.091668 0.864752

H  -9.928091 5.090807 -0.904610

C  -8.803057 -8.427234 -0.006822

H  -9.404564 -8.148900 0.870356

H  -9.402351 -8.150773 -0.886105

C  -8.568052 -9.941505 -0.004904

H  -9.514798 -10.493779 -0.005516

H  -7.998623 -10.255255 -0.888552

H  -8.000875 -10.253358 0.880862

C  3.678571 -8.086418 0.006488

C  2.424694 -8.968986 -0.005772

H  4.288144 -8.356012 0.882269

H  4.301998 -8.352460 -0.860497

C  2.762830 -10.466138 -0.007905

H  1.801198 -8.740891 0.869445

H  1.815055 -8.735128 -0.889218

C  1.522344 -11.368865 -0.024861

H  3.391266 -10.697010 -0.881017

H  3.372620 -10.703768 0.876531

H  0.892738 -11.138133 0.847340

H  0.912869 -11.132205 -0.909681

C  6.006046 -6.305103 0.017661

C  7.184493 -5.323983 0.024514

H  6.107604 -6.968186 -0.854782

H  6.100377 -6.971930 0.888055

C  8.542689 -6.038959 0.028440

H  7.125337 -4.666613 -0.853683

H  7.118165 -4.670244 0.904910

C  9.736032 -5.074681 0.034908

H  8.605018 -6.699372 0.906226

H  8.611841 -6.695935 -0.851413

H  9.674114 -4.413808 -0.842474

H  9.667658 -4.417512 0.914586

C  11.096685 -5.783852 0.038392

H  11.158748 -6.443858 0.915453

H  11.165166 -6.440139 -0.840979

C  12.282597 -4.813338 0.044789

H  13.238778 -5.349113 0.047196

H  12.267067 -4.163065 -0.838636

H  12.260539 -4.166754 0.930775

C  1.855028 -12.866704 -0.026188

H  2.462160 -13.103561 0.859222

H  2.485399 -13.096735 -0.897059

C  0.610717 -13.760967 -0.046222

H  -0.022668 -13.578185 0.830681

H  0.001337 -13.571694 -0.938609

H  0.880676 -14.823261 -0.046446

C  1.844315 5.911733 -0.001246

C  0.771387 6.518824 -0.678921

C  2.741772 6.759281 0.672757

C  0.602512 7.897928 -0.688619

H  0.078500 5.901485 -1.243476

C  2.572813 8.139109 0.684000

H  3.564693 6.330784 1.237969

C  1.500054 8.735037 -0.001777

H  -0.221410 8.336892 -1.241545

H  3.267781 8.763507 1.235707

N  1.328729 10.140043 -0.002845

C  2.461253 11.000995 -0.057860

C  2.531263 12.136272 0.765451

C  3.520443 10.731703 -0.939785

C  3.635190 12.984948 0.699580

H  1.718066 12.346733 1.452813

C  4.628374 11.576355 -0.985742

H  3.468309 9.860698 -1.585378

C  4.692070 12.709417 -0.171172

H  3.673422 13.859324 1.343995

H  5.439211 11.353565 -1.674357

H  5.553778 13.369310 -0.214928

C  0.022407 10.703589 0.052641

C  -0.941850 10.185800 0.932531

C  -0.317296 11.790696 -0.768552

C  -2.220262 10.739636 0.978444

H  -0.682992 9.351214 1.576383

C  -1.592749 12.349330 -0.702624

H  0.422139 12.191866 -1.454372

C  -2.553350 11.826069 0.166045

H  -2.954592 10.326758 1.665120

H  -1.839252 13.190355 -1.345416

H  -3.548424 12.259478 0.209697

end

driver

MAXITER 500

end

memory heap 100 mb stack 100 mb global 13800 mb

basis "ao basis" spherical

* library 6-31G*

end

dft

direct

mult 1

XC B3LYP

end

property

response 1 4.282270E-2

damping 0.007

end

raman

normal

lorentzian

low 1000

high 1000

width 15.0

end

task DFT optimize
task DFT raman

%EOF%

Ignore everything below this line

/usr/share/nwchem/bin/nwchem $PBS_JOBNAME.nw > $PBS_JOBNAME.out
rm $PBS_JOBNAME.nw

exit 0

Forum Vet

4:05:10 PM PST - Mon, Dec 14th 2015
This line does not look right to me H 5.253235 -*****************

Just Got Here

5:04:40 PM PST - Mon, Dec 14th 2015
That line and the line C 2.016876 ***************** appear to be copy and paste errors, as in the input file that do not have the *s, but rather the numbers you would expect

Forum >> NWChem's corner >> Running NWChem