[DFTB-Plus-User] MPI Version crashes
Silvio a Beccara
s.abeccara at gmail.com
Wed Sep 4 09:23:00 CEST 2013
Dear Bálint,
thank you for your reply.
> Well, we never tested the GCC suite as it apparently can't cope with
some Fortran 2003
> features we have now in the code...
Beside GCC we also tried the NAG compiler, with no success.
It thus looks like we really need the Intel compiler, which we don't
have access to right now: but that reduces the availability of DFTB+ to
people who can (and want to) buy it.
Is it possible for you to send us an executable? The system we are
currently running on is a 64 bit Intel cluster, with a Scientific Linux
release 6.3 (Carbon).
I am also attaching our input file, to see whether it runs with your
executable.
Thanks and regards
Silvio a Beccara
-------------------------
LISC - Fondazione Bruno Kessler
18 via Sommarive
38123 Povo TN
ITALY
-------------- next part --------------
Geometry = GenFormat {
<<< "closed-mopopt.gen"
}
Driver = {}
Hamiltonian = DFTB {
SCC = no
Dispersion = lennardjones {
Parameters = UFFParameters {}
}
SlaterKosterFiles {
C-C = "C-C.skf"
C-N = "C-N.skf"
C-S = "C-S.skf"
C-O = "C-O.skf"
O-C = "O-C.skf"
O-O = "O-O.skf"
O-S = "O-S.skf"
O-H = "O-H.skf"
H-O = "H-O.skf"
S-O = "S-O.skf"
S-C = "S-C.skf"
C-H = "C-H.skf"
H-C = "H-C.skf"
H-S = "H-S.skf"
N-N = "N-N.skf"
N-C = "N-C.skf"
N-O = "N-O.skf"
N-S = "N-S.skf"
N-H = "N-H.skf"
H-N = "H-N.skf"
S-N = "S-N.skf"
O-N = "O-N.skf"
S-H = "S-H.skf"
S-S = "S-S.skf"
H-H = "H-H.skf"
}
MaxAngularMomentum {
H = "s"
C = "p"
N = "p"
O = "p"
S = "d"
}
Filling = Fermi {
Temperature [Kelvin] = 0.0
}
}
Options {
WriteEigenvectors = no
CalculateForces = yes
}
ParserOptions {
ParserVersion = 4
}
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