From NWChem
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Just Got Here
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| 12:58:02 AM PDT - Tue, Oct 28th 2014 |
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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
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current input line :
25: task qmmm dft fep
------------------------------------------------------------------------
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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
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