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9:36:40 AM PDT  Tue, Oct 18th 2016 

I've compiled NWChem 6.6rev27746 and applied all 19 patches on an CentOS 7.2 system using the Intel 2016.3.210 compilers. The compile was configured with 64_to_32, MKL, SCALAPACK, ELPA.
I've been running some initial calculations of small molecules as a test. The B3LYP, M11, M062X simlulations all complete. Furthermore, the B3LYPD3 calculations for the same molecules also work.
As for B3LYPD3(BJ), most of the small molecules run; however, it fails for the following input. Here is the input file:
echo
start ch3dat
geometry noautosym
H 0.32788591 0.15780840 1.03021043
C 0.13494670 0.00676764 0.02429037
H 0.02354775 0.95705220 0.67247537
H 0.21289023 0.93440752 0.43099729
X 1.13583065 0.05709849 0.20418594
end
basis
* library 6311++g**
end
dft
MULT 2
XC B3LYP
DIRECT
NOIO
MAXITER 150
DISP vdw 4
end
task dft optimize
task dft freq
And here are the first iterations of the SCF:
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 8.54 8541542
Stack Space remaining (MW): 15.20 15203396
convergence iter energy DeltaE RMSDens Diiserr time
      
d= 0,ls=0.0,diis 1 NaN NaN 2.09D03 4.03D02 1.0
1.98D03 4.07D02
d= 0,ls=0.0,diis 2 NaN NaN 8.50D04 1.84D03 1.5
9.59D04 2.39D03
...
d= 0,ls=0.0,diis 11 NaN NaN 2.51D09 6.93D15 5.3
1.11D09 3.00D15
d= 0,ls=0.0,diis 12 NaN NaN 2.63D10 8.38D17 5.7
2.47D10 1.44D16
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
The main difference between this molecule and others is the use of the 'X' atom. I'm wondering if that is causing the error.
Thanks.
Joseph

Edited On 10:35:55 AM PDT  Tue, Oct 18th 2016 by Statics



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