Possible QM/MM Bug

[Isaiah Sumner]

Sure. I also want to mention that this problem does not seem to be related
to the FIST bug mentioned in April, since I don't see this problem using the
inputs provided in that discussion thread. I truncated the output files
after the first QM/MM energy evaluation.
                Isaiah


>>
>> Hi,
>>
>> can you please also post the output file?
>> Thank you.
>>
>> Teo
>>
>> On May 18, 2011, at 8:25 PM, Isaiah Sumner wrote:
>>
>>
>>
>> > Hi,
>> >  I have been trying to run parallel QM/MM calculations and have run
>> > into a problem. I get different energies depending on how many
>> > processors I use. The energy differences are significant. For example,
>> > using 24 procs on a Cray XE6, I get,
>>
>> > ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
>> > 6.710514008036768
>> > ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
>> > -64.534140477272018
>> > ENERGY| Total FORCE_EVAL ( QMMM ) energy (a.u.):
>> > -55.496751397737185
>>
>> > but 48 procs gives,
>>
>> > ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
>> > 6.710514008036785
>> > ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
>> > -64.482262744620684
>> > ENERGY| Total FORCE_EVAL ( QMMM ) energy (a.u.):
>> > -55.444873665085836
>>
>> > The energy difference always comes in at the QS calculation. And it
>> > seems to only occur if I use electrostatic coupling. This error
>> > persists over different machines with different architectures and
>> > compilers. Is this a known problem or have I made a mistake somewhere?
>>
>> > Thanks,
>> >   Isaiah
>>
>> > My input is the one given by Pauwels Ewald in this forum as an
>> > example input. I've replicated the input below.
>>
>> > &FORCE_EVAL
>> >  METHOD QMMM
>> >  &DFT
>> >    BASIS_SET_FILE_NAME GTH_BASIS_SETS
>> >    POTENTIAL_FILE_NAME GTH_POTENTIALS
>> >    &MGRID
>> >      COMMENSURATE
>> >      CUTOFF 280
>> >    &END MGRID
>> >    &QS
>> >     METHOD GPW
>> >     EXTRAPOLATION PS
>> >     EXTRAPOLATION_ORDER 2
>> >    &END QS
>> >    &SCF
>> >      EPS_SCF 5.0E-7
>> >      MAX_SCF 20
>> >      SCF_GUESS RESTART
>> >      &OUTER_SCF
>> >        EPS_SCF 5.0E-7
>> >        MAX_SCF 20
>> >      &END
>> >      &OT
>> >        MINIMIZER DIIS
>> >        PRECONDITIONER FULL_ALL
>> >        STEPSIZE 0.10
>> >      &END OT
>> >    &END SCF
>> >    &XC
>> >      &XC_FUNCTIONAL BLYP
>> >      &END XC_FUNCTIONAL
>> >    &END XC
>> >  &END DFT
>> >  &MM
>> >    &FORCEFIELD
>> >      PARMTYPE CHM
>> >      PARM_FILE_NAME par_all27_prot_na.prm
>> >      EI_SCALE14 1.0
>> >      VDW_SCALE14 1.0
>> >      &SPLINE
>> >         EMAX_SPLINE 1.0
>> >         RCUT_NB 10.0
>> >      &END SPLINE
>> >    &END FORCEFIELD
>> >    &NEIGHBOR_LISTS
>> >      GEO_CHECK F
>> >    &END NEIGHBOR_LISTS
>> >    &POISSON
>> >      &EWALD
>> >        EWALD_TYPE spme
>> >        ALPHA .4
>> >        GMAX 27
>> >      &END EWALD
>> >    &END POISSON
>> >  &END MM
>> >  &SUBSYS
>> >    &CELL
>> >      ABC 20.0 20.0 20.0
>> >    &END CELL
>> >    &TOPOLOGY
>> >      CONN_FILE TAwater.psf
>> >      CONNECTIVITY PSF
>> >      COORD_FILE_NAME TAwater.pdb
>> >      COORD_FILE_FORMAT PDB
>> >    &END TOPOLOGY
>> >    &KIND Cqm
>> >      ELEMENT C
>> >      BASIS_SET DZVP-GTH
>> >      POTENTIAL GTH-BLYP-q4
>> >    &END KIND
>> >    &KIND Oqm
>> >      ELEMENT O
>> >      BASIS_SET DZVP-GTH
>> >      POTENTIAL GTH-BLYP-q6
>> >    &END KIND
>> >    &KIND Nqm
>> >      ELEMENT N
>> >      BASIS_SET DZVP-GTH
>> >      POTENTIAL GTH-BLYP-q5
>> >    &END KIND
>> >    &KIND Hqm
>> >      ELEMENT H
>> >      BASIS_SET DZVP-GTH
>> >      POTENTIAL GTH-BLYP-q1
>> >    &END KIND
>> >    &KIND H_LINK
>> >      ELEMENT H
>> >      BASIS_SET DZVP-GTH
>> >      POTENTIAL GTH-BLYP-q1
>> >    &END KIND
>> >  &END SUBSYS
>> >  &QMMM
>> >    &CELL
>> >      ABC 10.0 10.0 10.0
>> >    &END CELL
>> >    ECOUPL GAUSS
>> >    NOCOMPATIBILITY
>> >    USE_GEEP_LIB 12
>> >    NOCENTER0 FALSE
>> >    NOCENTER TRUE
>> >    &QM_KIND Cqm
>> >      MM_INDEX 15 17 21
>> >    &END QM_KIND
>> >    &QM_KIND Oqm
>> >      MM_INDEX 12 22
>> >    &END QM_KIND
>> >    &QM_KIND Nqm
>> >      MM_INDEX 13
>> >    &END QM_KIND
>> >    &QM_KIND Hqm
>> >      MM_INDEX 14 16 18 19 20
>> >    &END QM_KIND
>> >    &LINK
>> >      QM_INDEX 13
>> >      QM_KIND H
>> >      MM_INDEX 11
>> >      LINK_TYPE IMOMM
>> >      ALPHA_IMOMM 1.50
>> >    &END LINK
>> >    &LINK
>> >      QM_INDEX 21
>> >      QM_KIND H
>> >      MM_INDEX 26
>> >      LINK_TYPE IMOMM
>> >      ALPHA_IMOMM 1.50
>> >    &END LINK
>> >    &PERIODIC
>> >      GMAX .1
>> >      &MULTIPOLE
>> >        RCUT 10.0
>> >      &END MULTIPOLE
>> >    &END PERIODIC
>> >    &PRINT
>> >      &QMMM_LINK_INFO
>> >      &END QMMM_LINK_INFO
>> >      &POTENTIAL
>> >      &END POTENTIAL
>> >    &END PRINT
>> >  &END QMMM
>> > &END FORCE_EVAL
>> > &GLOBAL
>> >  PREFERRED_FFT_LIBRARY FFTSG
>> >  EXTENDED_FFT_LENGTHS T
>> >  PROJECT TA
>> >  RUN_TYPE GEO_OPT
>> >  PRINT_LEVEL LOW
>> > &END GLOBAL
>> > &MOTION
>> >  &GEO_OPT
>> >    OPTIMIZER LBFGS
>> >    MAX_ITER 4000
>> >  &END GEO_OPT
>> > &END MOTION
>>
>> > --
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>
>
>
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