Hi,
I'm currently doing some CASSCF calculation on CH+ system with Nwchem.
With this input:
title "ch+_0.04"
scratch_dir /home/ftalotta/scratch/
memory heap 100 mb stack 1200 mb global 600 mb
geometry units an print
c 0.0000 0.0000 0.0000
h 0.64 0.0000 0.0000
symmetry c1
end
basis
c library aug-cc-pvtz
h library aug-cc-pvtz
end
charge 1
set lindep:tol 1.0d-7
scf
singlet
rhf
maxiter 1000
end
task scf energy
mcscf
state 1a
active 15
actelec 4
maxiter 100
end
task mcscf energy
and I get this error:
1:ga_scatter_acc:invalid i/j=(93,-1):Received an Error in Communication
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 1 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -993.
It seems there is something wrong in the ga_scatter_acc routine.
How to fix that?
Thanks
Francesco
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