Hi,
I compiled nwchem on a Linux workstation which has 2 Intel(R) Xeon(R) CPU X5650 @ 2.67GH processors. I compiled the code for architecture LINUX. For example, the ptatom test fails and when I look at it the first significant difference occurs early on:
ok.out:
Symmetry analysis of molecular orbitals - initial alpha
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!! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
Numbering of irreducible representations:
1 a1g 2 a1u 3 a2g 4 a2u 5 eg
6 eu 7 t1g 8 t1u 9 t2g 10 t2u
Orbital symmetries:
1 a1g 2 t1u 3 t1u 4 t1u 5 t2g
6 t2g 7 t2g 8 eg 9 eg 10 a1g
11 t1u 12 t1u 13 t1u 14 a1g 15 t2g
16 t2g 17 t2g 18 eg 19 eg 20 a1g
while out gives:
!! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated
Numbering of irreducible representations:
1 a1g 2 a1u 3 a2g 4 a2u 5 eg
6 eu 7 t1g 8 t1u 9 t2g 10 t2u
Orbital symmetries:
1 a1g 2 t1u 3 t1u 4 t1u 5 eg
6 eg 7 t2g 8 t2g 9 t2g 10 a1g
11 t1u 12 t1u 13 t1u 14 a1g 15 eg
16 eg 17 t2g 18 t2g 19 t2g 20 a1g
and after that the differences continue in the energy etc. Comments? More information needed?
Thanks
Frans Trouw
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