Hi,
it seems to me that there may be a bug with ntmin=3 and ifqnt=1. When ifqnt=1 the parameters in the mdout “Control data” is not updated with the &lmod inputs. Turning off QM/MM results in correctly updated “Contral data”, however, I can’t say that the output is more verbose.
Is this a known issue?
Thanxs!
Cheers,
Åsmund Røhr
Input copied from mdout:
Here is the input file:
minimise all
&cntrl
ig=-1
iwrap =1
imin=1,ntmin=3, maxcyc=100,drms=1e-6,
cut=12,ntb=1,
ntc=1,ntf=1,
ntpr=1, ntwx=1, ntwr=1,
ifqnt=1,
/
&lmod
xmin_method="TNCG",
xmin_verbosity=1,
/
&qmmm
qmmask=':171|:33&!.CA,HA,C,N,O,H|:1&!.C,O|:87&
!.CA,HA,C,N,O,H|:85&
!.CA,HA,C,N,O,H|:160&
!.CA,HA,C,N,O,H|:233-234|.44756-44758',
qmcharge=1,
qmshake=0,
spin=2,
qm_theory='EXTERN',
qm_ewald=0,
qmcut=12.0,
writepdb=1,
/
&orc
use_template = 1,
num_threads = 10,
/
Control data from mdout;
Energy minimization:
maxcyc = 100, ncyc = 10, ntmin = 3
dx0 = 0.01000, drms = 0.00000
LMOD:
xmin_method = LBFGS
lbfgs_memory_depth = 3
matrix_vector_product_method = forward finite difference
xmin_verbosity = 0
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Received on Fri Jan 06 2017 - 01:30:02 PST
