Compiling NWChem Advice....


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Forum Vet
1:59:49 PM PDT - Mon, Jul 18th 2011
This clearly sounds like a compiler issue. I've seen others finding problems with the latest Intel compiler. Do you have access to another compiler (other then GNU that works), or Intel 10?

Bert



Quote:Shenggangli Jul 18th 1:55 am
The input is pretty regular, and I only claim 512MB of memory per processor, and I have 16 GB in total. The same job runs with a build using the GNU compilers.

echo
start ti2o4.1ag.c2h.tddft.bp86.ad
memory 512 mb
title "Ti2O4 1Ag C2h BP86/aug-cc-pVDZ(-PP) TDDFT"
charge 0

geometry
 TI     0.000000    1.358790    0.000000

 O      0.000000    0.000000    1.259175

 O      0.000000    0.000000   -1.259175

 TI     0.000000   -1.358790    0.000000

 O      1.390706   -2.234545    0.000000

 O     -1.390706    2.234545    0.000000
symmetry c2h
end

basis spherical
O library aug-cc-pVDZ
  1. cc-pVDZ-PP
Ti s
     1179.85   0.000280

     175.264   0.001649

     15.4371   0.054881

     5.46437   -0.384598

     1.11430   0.726613

     0.474843   0.464209

     0.084602   0.018129

     0.032314   -0.003034
Ti s
     1179.85   -0.000073

     175.264   -0.000495

     15.4371   -0.013825

     5.46437   0.105472

     1.11430   -0.248678

     0.474843   -0.287478

     0.084602   0.598418

     0.032314   0.558246
Ti s
     1179.85   0.000171

     175.264   0.000836

     15.4371   0.032278

     5.46437   -0.235207

     1.11430   0.924182

     0.474843   -0.350426

     0.084602   -1.780466

     0.032314   1.729235
Ti s
     0.032314   1.0
Ti p
     30.4206   0.005258

     8.26043   -0.072253

     2.11785   0.314105

     0.960790   0.506006

     0.418681   0.290650

     0.116841   0.027032

     0.039440   -0.003770
Ti p
     30.4206   -0.001192

     8.26043   0.018066

     2.11785   -0.087998

     0.960790   -0.174911

     0.418681   -0.045726

     0.116841   0.558068

     0.039440   0.556683
Ti p
     30.4206   -0.001470

     8.26043   0.022249

     2.11785   -0.105142

     0.960790   -0.216938

     0.418681   -0.081574

     0.116841   0.803506

     0.039440   0.315929
Ti p
     0.039440   1.0
Ti d
     21.7936   0.025345

     6.7014   0.112634

     2.30235   0.289321

     0.81126   0.427201

     0.268201   0.390352

     0.077546   0.148302
Ti d
     21.7936   -0.025853

     6.7014   -0.118705

     2.30235   -0.292861

     0.81126   -0.337560

     0.268201   0.306027

     0.077546   0.711637
Ti d
     0.077546   1.0
Ti f
     0.4980   1.0
  1. aug-cc-pVDZ-PP
Ti s
     0.0123   1.0
Ti p
     0.0133   1.0
Ti d
     0.0224   1.0
Ti f
     0.1185   1.0
end

ecp
Ti nelec 10
Ti S
2 12.68545278327510 130.80332818219401
2 5.60443403028738 20.28841794549380
Ti P
2 12.16470843145440 32.17007242591840
2 11.83573845353970 54.94536681653020
2 4.20933536504579 2.08550079252638
2 4.87027289311104 6.50179581409069
Ti D
2 16.69258854674990 -9.43456596695940
2 17.44887629757160 -15.01358236125450
2 4.87042604412202 0.06111200391995
2 4.88118144645471 0.05753055973493
Ti F
2 8.70406407124751 -1.96536087719181
2 10.12717654527650 -3.75480071683613
end

dft
  vectors swap 28 29 output ti2o4.1ag.c2h.tddft.bp86.ad.movecs

  xc becke88 perdew86

  grid xfine

  mult 1

  iterations 100
end
task dft