Hi Asmund,
Which version of Amber are you using? I don’t see anything obviously wrong in your input (e.g. typo). I also am not able to reproduce your problem with Amber16. Settings in the &lmod namelist are correctly applied whether ifqnt=0 or 1. Note that increasing xmin_verbosity will not give additional output in the mdout file but rather on stdout.
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Jan 6, 2017, at 1:19 AM, Åsmund Kjendseth Røhr <asmund.rohr.nmbu.no> wrote:
>
> 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
>
>
>
>
>
>
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jan 06 2017 - 03:00:02 PST
