mixed force evals

marc marcvanh... at gmail.com
Mon Feb 18 18:01:42 CET 2013


In the attachment I added a debug report for this bug.  I have circumvented 
the problem, and works on my own computer, although my hack still needs 
testing on our computing clusters.  Providing a in-depth full solution is 
beyond me since I'm not a CP2K developer, but I hope it is of use for 
someone else.

best regards
marc

On Monday, July 16, 2012 5:06:07 PM UTC+2, marc wrote:
>
> Ok in the meanwhile it has become clear that it is most probable that 
> there is a bug in the source code. I will do my best to debug it! but have 
> to look into it further
>
> Op woensdag 27 juni 2012 17:51:56 UTC+2 schreef marc het volgende:
>>
>> Dear all,
>>
>> I'm trying to run NPT simulations with the option of mulitple force 
>> evals, with a mixed QM- and a MM-part that is.  I have read in previous 
>> discussions on this forum that the STRESS_TENSOR, necessary for any NPT 
>> simulation, is not available for QM/MM computations.  Does this then pose a 
>> problem for my mixed QM and MM multiple force eval simulation? I doubt that 
>> it is like this because the stress tensor is not available for the QM/MM 
>> coupling only, whereas in my case the two aren't couple in this sense.
>> If not, then anyway I get strange behaviour: the simulation in the very 
>> beginning runs just fine, but dies on me after only one (succesfully 
>> converged) QM step.  There is no error or whatsoever (not even in debug 
>> mode), so it is kind of hard to look for the origin of this problem. 
>> The last part of the 'global' output-file reads:
>>
>> ************************** Velocities initialization 
>> **************************
>>      Initial 
>> Temperature                                                    300.00 K
>>
>> after that just nothing happens anymore, but CP2K keeps on computing 
>> without any output as a result of it. The last part (the last line) of the 
>> QM output file is just the energy (like usual) but nothing more:
>> Total energy:                                             
>> -3101.16117689237399
>>
>> AFAIK, CP2K doesn't begin computing the MM part (this output file is 
>> empty). 
>> Note that i used almost the same input file as with an NVT ensemble, and 
>> which case running this mixed force eval was no problem. I have attached 
>> the necessary file to reproduce the problem.
>>
>> thanks in advance
>>
>> My inputfile is:
>> #&EXT_RESTART
>> #  RESTART_FILE_NAME meth-1.restart
>> #&END EXT_RESTART
>> &MULTIPLE_FORCE_EVALS
>>   FORCE_EVAL_ORDER 2 3
>> &END MULTIPLE_FORCE_EVALS
>> &FORCE_EVAL
>>   METHOD MIXED
>>   &MIXED
>>     MIXING_TYPE GENMIX
>>     &GENERIC
>>       MIXING_FUNCTION X+Y
>>       VARIABLES X Y
>>       ERROR_LIMIT 1.00000000E-10
>>     &END GENERIC
>>   &END MIXED
>>   STRESS_TENSOR ANALYTICAL
>>   &SUBSYS
>>     &CELL
>>       ABC 20.583 20.583 20.583
>>     &END CELL
>>     &KIND C
>>       BASIS_SET TZVP-GTH
>>       POTENTIAL GTH-BLYP-q4
>>       ELEMENT C
>>     &END KIND
>>     &KIND O
>>       BASIS_SET TZVP-GTH
>>       POTENTIAL GTH-BLYP-q6
>>       ELEMENT O
>>     &END KIND
>>     #&KIND H
>>     #  BASIS_SET TZVP-GTH
>>     #  POTENTIAL GTH-BLYP-q1
>>     #  ELEMENT H
>>     #&END KIND
>>     &KIND Ht
>>       BASIS_SET TZVP-GTH
>>       POTENTIAL GTH-BLYP-q1
>>       ELEMENT H
>>     &END KIND
>>     &KIND Hm
>>       BASIS_SET TZVP-GTH
>>       POTENTIAL GTH-BLYP-q1
>>       ELEMENT H
>>     &END KIND
>>     &TOPOLOGY
>>       COORD_FILE_FORMAT XYZ
>>       COORD_FILE_NAME init.xyz
>>       CONNECTIVITY UPSF
>>       CONN_FILE_NAME init.psf
>>     &END TOPOLOGY
>>   &END SUBSYS
>> &END FORCE_EVAL
>> &FORCE_EVAL
>>   METHOD Quickstep
>>   &DFT
>>     BASIS_SET_FILE_NAME 
>> /user/scratch/gent/vsc400/vsc40072/bsse_rdf/ALL_BASIS_SETS
>>     POTENTIAL_FILE_NAME 
>> /user/scratch/gent/vsc400/vsc40072/bsse_rdf/ALL_POTENTIALS
>>     #WFN_RESTART_FILE_NAME meth-RESTART.wfn
>>     &MGRID
>>       CUTOFF 800
>>     &END MGRID
>>     &SCF
>>       EPS_SCF 1.0E-6
>>       SCF_GUESS ATOMIC
>>       #SCF_GUESS RESTART
>>       MAX_SCF 250
>>       &OT
>>          ALGORITHM IRAC  
>>          PRECONDITIONER FULL_KINETIC
>>       &END
>>     &END SCF
>>     &QS
>>       METHOD GPW
>>     &END QS
>>     &XC
>>       &XC_FUNCTIONAL BLYP
>>       &END XC_FUNCTIONAL
>>       &VDW_POTENTIAL
>>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>         &PAIR_POTENTIAL
>>           TYPE DFTD3
>>           REFERENCE_FUNCTIONAL BLYP
>>           PARAMETER_FILE_NAME 
>> /user/scratch/gent/vsc400/vsc40072/bsse_rdf/dftd3.dat
>>           # VERBOSE_OUTPUT TRUE
>>         &END PAIR_POTENTIAL
>>       &END VDW_POTENTIAL
>>     &END XC
>>   &END DFT
>>   STRESS_TENSOR ANALYTICAL
>>   &SUBSYS
>>     &CELL
>>       ABC 20.583 20.583 20.583
>>     &END CELL
>>     &KIND C
>>       BASIS_SET TZVP-GTH
>>       POTENTIAL GTH-BLYP-q4
>>       ELEMENT C
>>     &END KIND
>>     &KIND O
>>       BASIS_SET TZVP-GTH
>>       POTENTIAL GTH-BLYP-q6
>>       ELEMENT O
>>     &END KIND
>>     #&KIND H
>>     #  BASIS_SET TZVP-GTH
>>     #  POTENTIAL GTH-BLYP-q1
>>     #  ELEMENT H
>>     #&END KIND
>>     &KIND Ht
>>       BASIS_SET TZVP-GTH
>>       POTENTIAL GTH-BLYP-q1
>>       ELEMENT H
>>     &END KIND
>>     &KIND Hm
>>       BASIS_SET TZVP-GTH
>>       POTENTIAL GTH-BLYP-q1
>>       ELEMENT H
>>     &END KIND
>>     &TOPOLOGY
>>       COORD_FILE_FORMAT XYZ
>>       COORD_FILE_NAME init.xyz
>>       #CONNECTIVITY OFF
>>       CONNECTIVITY UPSF
>>       CONN_FILE_NAME init.psf
>>     &END TOPOLOGY
>>   &END SUBSYS    
>> &END FORCE_EVAL
>> &FORCE_EVAL
>>   METHOD FIST
>>   &MM
>>     &FORCEFIELD
>>       PARMTYPE OFF
>>       &BOND
>>         ATOMS C Hm
>>         KIND HARMONIC
>>         K 0.0
>>         R0 0.0
>>       &END BOND
>>       &BOND
>>         ATOMS O Ht
>>         KIND HARMONIC
>>         K 0.0
>>         R0 0.0
>>       &END BOND
>>       &BOND
>>         ATOMS C O
>>         KIND HARMONIC
>>         K 0.0
>>         R0 0.0
>>       &END BOND
>>       &BEND
>>         ATOMS Hm C O
>>         KIND HARMONIC
>>         K 0.0
>>         THETA0 0.0
>>       &END BEND
>>       &BEND
>>         ATOMS Hm C Hm
>>         KIND HARMONIC
>>         K 0.0
>>         THETA0 0.0
>>       &END BEND
>>       &BEND
>>         ATOMS Ht O C
>>         KIND HARMONIC
>>         K 0.0
>>         THETA0 0.0
>>       &END BEND
>>       &NONBONDED
>>         &GENPOT
>>           ATOMS C C
>>           FUNCTION A*EXP(-B*X)
>>           VARIABLES X
>>           PARAMETERS A B
>>           VALUES [kjmol] 0.0 [angstrom^-1] 0.0
>>           RCUT 7.
>>           RMIN 0.
>>           RMAX 10.
>>         &END GENPOT
>>         &GENPOT
>>           ATOMS O Ht
>>           FUNCTION A*EXP(-B*X)
>>           VARIABLES X
>>           PARAMETERS A B
>>           VALUES [kjmol] 4.47 [angstrom^-1] 0.45
>>           RCUT 7.
>>           RMIN 0.
>>           RMAX 10.
>>         &END GENPOT
>>         &GENPOT
>>           ATOMS O Hm
>>           FUNCTION A*EXP(-B*X)
>>           VARIABLES X
>>           PARAMETERS A B
>>           VALUES [kjmol] 0.0 [angstrom^-1] 0.0
>>           RCUT 7.
>>           RMIN 0.
>>           RMAX 10.
>>         &END GENPOT
>>         &GENPOT
>>           ATOMS O O
>>           FUNCTION A*EXP(-B*X)
>>           VARIABLES X
>>           PARAMETERS A B
>>           VALUES [kjmol] 0.0 [angstrom^-1] 0.0
>>           RCUT 7.
>>           RMIN 0.
>>           RMAX 10.
>>         &END GENPOT
>>         &GENPOT
>>           ATOMS O C
>>           FUNCTION A*EXP(-B*X)
>>           VARIABLES X
>>           PARAMETERS A B
>>           VALUES [kjmol] 0.0 [angstrom^-1] 0.0
>>           RCUT 7.
>>           RMIN 0.
>>           RMAX 10.
>>         &END GENPOT
>>         &GENPOT
>>           ATOMS Ht C
>>           FUNCTION A*EXP(-B*X)
>>           VARIABLES X
>>           PARAMETERS A B
>>           VALUES [kjmol] 0.0 [angstrom^-1] 0.0
>>           RCUT 7.
>>           RMIN 0.
>>           RMAX 10.
>>         &END GENPOT
>>         &GENPOT
>>           ATOMS Hm C
>>           FUNCTION A*EXP(-B*X)
>>           VARIABLES X
>>           PARAMETERS A B
>>           VALUES [kjmol] 0.0 [angstrom^-1] 0.0
>>           RCUT 7.
>>           RMIN 0.
>>           RMAX 10.
>>         &END GENPOT
>>         &GENPOT
>>           ATOMS Hm Hm
>>           FUNCTION A*EXP(-B*X)
>>           VARIABLES X
>>           PARAMETERS A B
>>           VALUES [kjmol] 0.0 [angstrom^-1] 0.0
>>           RCUT 7.
>>           RMIN 0.
>>           RMAX 10.
>>         &END GENPOT
>>         &GENPOT
>>           ATOMS Ht Ht
>>           FUNCTION A*EXP(-B*X)
>>           VARIABLES X
>>           PARAMETERS A B
>>           VALUES [kjmol] 0.0 [angstrom^-1] 0.0
>>           RCUT 7.
>>           RMIN 0.
>>           RMAX 10.
>>         &END GENPOT
>>         &GENPOT
>>           ATOMS Hm Ht
>>           FUNCTION A*EXP(-B*X)
>>           VARIABLES X
>>           PARAMETERS A B
>>           VALUES [kjmol] 0.0 [angstrom^-1] 0.0
>>           RCUT 7.
>>           RMIN 0.
>>           RMAX 10.
>>         &END GENPOT
>>       &END NONBONDED
>>       &CHARGE
>>         ATOM O
>>         CHARGE 0.0
>>       &END CHARGE
>>       #&CHARGE
>>       #  ATOM Ht
>>       #  CHARGE 0.0
>>       #&END CHARGE
>>       #&CHARGE
>>       #  ATOM Hm
>>       #    CHARGE 0.0
>>       #&END CHARGE
>>       &CHARGE
>>           ATOM H
>>           CHARGE 0.0
>>       &END CHARGE
>>       &CHARGE
>>         ATOM C
>>         CHARGE 0.0
>>       &END CHARGE
>>     &END FORCEFIELD
>>     &POISSON
>>       &EWALD
>>         EWALD_TYPE none
>>       &END EWALD
>>     &END POISSON
>>   &END MM
>>   STRESS_TENSOR ANALYTICAL
>>   &SUBSYS
>>     &CELL
>>       ABC 20.583 20.583 20.583
>>     &END CELL
>>     &KIND C
>>       BASIS_SET TZVP-GTH
>>       POTENTIAL GTH-BLYP-q4
>>       ELEMENT C
>>     &END KIND
>>     &KIND O
>>       BASIS_SET TZVP-GTH
>>       POTENTIAL GTH-BLYP-q6
>>       ELEMENT O
>>     &END KIND
>>     #&KIND H
>>       #BASIS_SET TZVP-GTH
>>       #POTENTIAL GTH-BLYP-q6
>>     #  ELEMENT H
>>     #&END KIND
>>     &KIND Ht
>>       BASIS_SET TZVP-GTH
>>       POTENTIAL GTH-BLYP-q1
>>       ELEMENT H
>>     &END KIND
>>     &KIND Hm
>>       BASIS_SET TZVP-GTH
>>       POTENTIAL GTH-BLYP-q1
>>       ELEMENT H
>>     &END KIND  
>>     &TOPOLOGY  
>>       COORD_FILE_FORMAT XYZ
>>       COORD_FILE_NAME init.xyz
>>       CONNECTIVITY UPSF
>>       CONN_FILE_NAME init.psf
>>     &END TOPOLOGY
>>   &END SUBSYS 
>> &END FORCE_EVAL
>> &GLOBAL
>>   PREFERRED_FFT_LIBRARY FFTW
>>   PROJECT meth
>>   RUN_TYPE MD
>>   PRINT_LEVEL LOW
>> &END GLOBAL
>> &MOTION
>>   &MD
>>     ENSEMBLE NPT_I
>>     STEPS 300
>>     TIMESTEP 1.0
>>     TEMPERATURE 300
>>       &BAROSTAT
>>         PRESSURE 1.0
>>         TEMP_TOL 5
>>         TIMECON 1000
>>         &PRINT ON
>>         &END PRINT
>>         &THERMOSTAT
>>           TYPE NOSE
>>           &NOSE
>>             TIMECON 10
>>           &END NOSE
>>         &END THERMOSTAT
>>       &END BAROSTAT
>>       &THERMOSTAT
>>         TYPE NOSE
>>         REGION GLOBAL
>>         &NOSE
>>           LENGTH 3
>>           TIMECON 10
>>         &END NOSE
>>       &END THERMOSTAT    
>>   &END MD
>>   &PRINT
>>     &TRAJECTORY
>>       &EACH
>>         MD 1
>>       &END EACH
>>     &END TRAJECTORY
>>     &VELOCITIES
>>       &EACH 
>>         MD 1
>>       &END EACH
>>     &END VELOCITIES
>>   &END PRINT
>> &END MOTION
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
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