Free Energy Calculation Error

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Threads 13
Posts 35
Hi,

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

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Threads 13
Posts 35
Quote:Tpirojsi Oct 7th 7:56 pm
Hi,

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
Edited On 4:50:12 PM PDT - Mon, Oct 14th 2013 by Tpirojsi

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Threads 12
Posts 43
same problem
Hi,

I encountered the same problem with you,

qmmm_bq_data_load Failed bq_pset 0

When change to NWChem-6.1, it ended normally.

Thanks,

Jingbo


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