Hi All,
I'm trying to run an RXSGLD simulation in amber 12 and I've been getting an
error that I can't figure out. I was hoping someone here might be able to
give me an idea what I'm doing wrong. At the end of this message, I've
also included the groupfile, mdin, and command line used in attempting the
simulations.
Each of the mdout's show that everything seems to be going well, up until
it starts listing the results, where I get the following output:
RXSGLD setup: 1 300.0000 300.0000 1.0000
RXSGLD setup: 2 300.0000 327.1523 1.0000
RXSGLD setup: 3 300.0000 341.6366 1.0000
RXSGLD setup: 4 300.0000 356.7621 1.0000
RXSGLD setup: 5 300.0000 372.5573 1.0000
RXSGLD setup: 6 300.0000 389.0519 1.0000
RXSGLD setup: 7 300.0000 406.2767 1.0000
RXSGLD setup: 8 300.0000 424.2641 1.0000
RXSGLD setup: 9 300.0000 443.0478 1.0000
RXSGLD setup: 10 300.0000 462.6632 1.0000
RXSGLD setup: 11 300.0000 483.1471 1.0000
RXSGLD setup: 12 300.0000 504.5378 1.0000
RXSGLD setup: 13 300.0000 526.8756 1.0000
RXSGLD setup: 14 300.0000 550.2024 1.0000
RXSGLD setup: 15 300.0000 574.5620 1.0000
RXSGLD setup: 16 300.0000 600.0000 1.0000
** NCSU-Error ** : could not find MDIN with temp0 = 300.000
And the NCSU-Error at the end is the only error I can seem to find that
would be stopping the simulation from continuing. And I'm not sure why
either, as each of the mdin's have temp0 set to 300.000 K.
Does anybody have any ideas about this??
_________________________________________________________________________________
The mdin I've been using is:
REMD
&cntrl
irest=0, ntx=1,
nstlim=100000, dt=0.002,
irest=0, ntt=3, gamma_ln=1.0,
temp0=300.000, ig=RANDOM_NUMBER, tempsg=XXXXX,
ntc=2, ntf=2, nscm=1000,
ntb=0, igb=5, saltcon=0.15,
cut=999.0, rgbmax=999.0, isgld=1,
ntpr=10000, ntwx=10000, ntwr=10000,
nmropt=1,numexchg = 100,
/
&wt TYPE='END'
/
DISANG=cysTerm_chir.dat
where XXXX is simply the guiding temperatures, and are between 300 and 600.
_________
*Command line* : mpiexec -np 16 sander.MPI -ng 16 -groupfile
equilibrate.groupfile
___________________________
*Groupfile line example :
*-O -rem 1 -remlog rem.log -i remd.mdin.001 -o remd.mdout.001 -c
equilibrate.rst.001 -e remd.mden.001 -r remd.rst.001 -x remd.mdcrd.001 -inf
remd.mdinfo.001 -p cysTermAs.prmtop
*
*
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 22 2013 - 13:30:04 PDT
