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wangcui2011

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注册: 2011-06-22
专业: 理论和计算化学

[求助] "0: Deviation too large for solvent ..." in free energy calculation

Hi,everyone...

I'm trying to run a free energy calculation on a solvated system with 59 atoms in the QM region, it stopped for the problem:

**********
* 0: Deviation too large for solvent 15
**********
Last System Error Message from Task 0:: Inappropriate ioctl for device
[0] MPI Abort by user Aborting program !
0:0::: 15
(rank:0 hostname:node2 pid:11364):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
[0] Aborting program!
p0_11364: p4_error: : 15

It seems that this happens for the wrong solvent configuration, I just don't know how to solve the problem, Could you give me some suggestions ?

Thanks,

My input file:

start abc

md
system abc_neb
equil 5000
cutoff 1.5 qmmm 1.5
noshake solute
isotherm
end

qmmm
print low
nsamples 5000
ncycles 2
end

set qmmm:fep_geom abc_start.xyzi abc_end.xyzi
set qmmm:fep_esp abc_start.esp abc_end.esp
set qmmm:fep_lambda 0.0 0.1
set qmmm:fep_deriv .true.

task qmmm dft fep

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