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| 5:48:54 PM PDT - Mon, Oct 14th 2013 |
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Quote:Tpirojsi Oct 7th 7:56 pmHi,
I have tried to run a FEP calculation. Below is my input file.
memory total 1500 Mb
start dutch
permanent_dir ./perm
scratch_dir /tmp
md
system dutch_neb
cutoff 1.5 qmmm 1.5
noshake solute
isotherm 0 298.15 anneal 0 3
equil 5000
record rest 1
mwm 4000
end
qmmm
print low
nsamples 1000
ncycles 10
end
set qmmm:fep_geom dutch_neb-s.xyzi dutch_neb-e.xyzi
set qmmm:fep_esp dutch_neb-s.esp dutch_neb-e.esp
set qmmm:fep_lambda 0.0 0.1
set qmmm:fep_deriv .true.
task qmmm dft fep
However, after a while the calcalution was aborted with the following error.
Total number of active Bq charges 3711
frozen_density,esp T T
using old esp charges
using old esp charges
qmmm_bq_data_load Failed bq_pset 0
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
1:1:qmmm_bq_data_load Failed bq_pset:: -1
(rank:1 hostname:compute-0-22.local pid:16717):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
qmmm_bq_data_load Failed bq_pset 0
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
I'm wondering what this error implies. I have run 9 pairs of beads (there were total 10 beads) and all of them exited with the same error.
Any advice is really appreciated.
Tee
Somehow I think the release 6.3 of nwchem doesn't function properly for this module. I tried this version on both chinook and another cluster and gained the same error. However, once I tried release 6.1 of nwchem, the problem seemed gone.
Tee
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Edited On 5:50:12 PM PDT - Mon, Oct 14th 2013 by Tpirojsi
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