From NWChem
Viewed 1617 times, With a total of 0 Posts
|
|
|
Just Got Here
Threads 1
Posts 1
|
|
| 12:58:02 AM PDT - Tue, Oct 28th 2014 |
|
Hi,
I have tried to run a free energy calculation, but I met some trouble.Here is my input file.
memory total 8000 mb
start abc
md
system abc_neb
equil 5000
cutoff 1.5 qmmm 1.5
noshake solute
isotherm
end
qmmm
print low
nsamples 1000
ncycles 2
end
set qmmm:fep_geom abc_neb-s.xyzi abc_neb-e.xyzi
set qmmm:fep_esp abc_neb-s.esp abc_neb-e.esp
set qmmm:fep_lambda 0.05 0.1
set qmmm:fep_deriv .true.
task qmmm dft fep
When the total number of atoms in the xyzi files lager than 1000(includes MM atoms) , it crashed with (The 1001 is the total number of atoms in the xyzi files):
qmmm_interp_xyzi_file increase memory for atom tag 1001
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
25: task qmmm dft fep
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
I increased the memory from 8000 mb to 20000 mb,and it exited with the same error.
Any advice will be appreciated.
Clara
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
