Problem with frozen atoms

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Hi, I'm new in NwChem. I trying to run an optimization of a periodic system with fractional coordinates and some atoms need to be fixed. With the directive "set geometry:actlist <integer list_of_center_numbers> the calculation abort with the output:



grad_act_at: invalid active atom                  30
------------------------------------------------------------------------

When I try with the block constraints [fix atom <integer list>] end the result is :

ixed atoms  : 1 2 3 4
                                 5     6     7     8
13 14 15 16
17 18 19 20
25 26 27 28
31 32 33 34
35 36 37 38
43 44 45 46
47 48 49 50
55 56 57 58
61 62 63 64
67 68 69 70
73 74


no springs found
cons_add_fixed_atoms: unable to allocate scratch space 50
------------------------------------------------------------------------

Can anyone help me? Thank you

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Can you send me an input to try...Thanks


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