| 7:44:55 PM PDT - Thu, Mar 14th 2013 |
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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:
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* 0: Deviation too large for solvent 15
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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,
--dandelion
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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