Compiling NWChem Advice....

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  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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


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