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<br><br>Op woensdag 27 juni 2012 17:51:56 UTC+2 schreef marc het volgende:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Dear all,<br><br>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.<br>

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. <br>

The last part of the 'global' output-file reads:<br><br>************************** Velocities initialization **************************<br>     Initial Temperature                   <wbr>                              <wbr>   300.00 K<br>

<br>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:<br>Total energy:                       <wbr>                      -3101.16117689237399<br>

<br>AFAIK, CP2K doesn't begin computing the MM part (this output file is empty). <br>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.<br>

<br>thanks in advance<br><br>My inputfile is:<br>#&EXT_RESTART<br>#  RESTART_FILE_NAME meth-1.restart<br>#&END EXT_RESTART<br>&MULTIPLE_FORCE_EVALS<br>  FORCE_EVAL_ORDER 2 3<br>&END MULTIPLE_FORCE_EVALS<br>

&FORCE_EVAL<br>  METHOD MIXED<br>  &MIXED<br>    MIXING_TYPE GENMIX<br>    &GENERIC<br>      MIXING_FUNCTION X+Y<br>      VARIABLES X Y<br>      ERROR_LIMIT 1.00000000E-10<br>    &END GENERIC<br>  &END MIXED<br>

  STRESS_TENSOR ANALYTICAL<br>  &SUBSYS<br>    &CELL<br>      ABC 20.583 20.583 20.583<br>    &END CELL<br>    &KIND C<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-BLYP-q4<br>      ELEMENT C<br>    &END KIND<br>

    &KIND O<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-BLYP-q6<br>      ELEMENT O<br>    &END KIND<br>    #&KIND H<br>    #  BASIS_SET TZVP-GTH<br>    #  POTENTIAL GTH-BLYP-q1<br>    #  ELEMENT H<br>    #&END KIND<br>

    &KIND Ht<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-BLYP-q1<br>      ELEMENT H<br>    &END KIND<br>    &KIND Hm<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-BLYP-q1<br>      ELEMENT H<br>    &END KIND<br>

    &TOPOLOGY<br>      COORD_FILE_FORMAT XYZ<br>      COORD_FILE_NAME init.xyz<br>      CONNECTIVITY UPSF<br>      CONN_FILE_NAME init.psf<br>    &END TOPOLOGY<br>  &END SUBSYS<br>&END FORCE_EVAL<br>&FORCE_EVAL<br>

  METHOD Quickstep<br>  &DFT<br>    BASIS_SET_FILE_NAME /user/scratch/gent/vsc400/<wbr>vsc40072/bsse_rdf/ALL_BASIS_<wbr>SETS<br>    POTENTIAL_FILE_NAME /user/scratch/gent/vsc400/<wbr>vsc40072/bsse_rdf/ALL_<wbr>POTENTIALS<br>    #WFN_RESTART_FILE_NAME meth-RESTART.wfn<br>

    &MGRID<br>      CUTOFF 800<br>    &END MGRID<br>    &SCF<br>      EPS_SCF 1.0E-6<br>      SCF_GUESS ATOMIC<br>      #SCF_GUESS RESTART<br>      MAX_SCF 250<br>      &OT<br>         ALGORITHM IRAC  <br>

         PRECONDITIONER FULL_KINETIC<br>      &END<br>    &END SCF<br>    &QS<br>      METHOD GPW<br>    &END QS<br>    &XC<br>      &XC_FUNCTIONAL BLYP<br>      &END XC_FUNCTIONAL<br>      &VDW_POTENTIAL<br>

        DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br>        &PAIR_POTENTIAL<br>          TYPE DFTD3<br>          REFERENCE_FUNCTIONAL BLYP<br>          PARAMETER_FILE_NAME /user/scratch/gent/vsc400/<wbr>vsc40072/bsse_rdf/dftd3.dat<br>

          # VERBOSE_OUTPUT TRUE<br>        &END PAIR_POTENTIAL<br>      &END VDW_POTENTIAL<br>    &END XC<br>  &END DFT<br>  STRESS_TENSOR ANALYTICAL<br>  &SUBSYS<br>    &CELL<br>      ABC 20.583 20.583 20.583<br>

    &END CELL<br>    &KIND C<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-BLYP-q4<br>      ELEMENT C<br>    &END KIND<br>    &KIND O<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-BLYP-q6<br>      ELEMENT O<br>

    &END KIND<br>    #&KIND H<br>    #  BASIS_SET TZVP-GTH<br>    #  POTENTIAL GTH-BLYP-q1<br>    #  ELEMENT H<br>    #&END KIND<br>    &KIND Ht<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-BLYP-q1<br>

      ELEMENT H<br>    &END KIND<br>    &KIND Hm<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-BLYP-q1<br>      ELEMENT H<br>    &END KIND<br>    &TOPOLOGY<br>      COORD_FILE_FORMAT XYZ<br>      COORD_FILE_NAME init.xyz<br>

      #CONNECTIVITY OFF<br>      CONNECTIVITY UPSF<br>      CONN_FILE_NAME init.psf<br>    &END TOPOLOGY<br>  &END SUBSYS    <br>&END FORCE_EVAL<br>&FORCE_EVAL<br>  METHOD FIST<br>  &MM<br>    &FORCEFIELD<br>

      PARMTYPE OFF<br>      &BOND<br>        ATOMS C Hm<br>        KIND HARMONIC<br>        K 0.0<br>        R0 0.0<br>      &END BOND<br>      &BOND<br>        ATOMS O Ht<br>        KIND HARMONIC<br>        K 0.0<br>

        R0 0.0<br>      &END BOND<br>      &BOND<br>        ATOMS C O<br>        KIND HARMONIC<br>        K 0.0<br>        R0 0.0<br>      &END BOND<br>      &BEND<br>        ATOMS Hm C O<br>        KIND HARMONIC<br>

        K 0.0<br>        THETA0 0.0<br>      &END BEND<br>      &BEND<br>        ATOMS Hm C Hm<br>        KIND HARMONIC<br>        K 0.0<br>        THETA0 0.0<br>      &END BEND<br>      &BEND<br>        ATOMS Ht O C<br>

        KIND HARMONIC<br>        K 0.0<br>        THETA0 0.0<br>      &END BEND<br>      &NONBONDED<br>        &GENPOT<br>          ATOMS C C<br>          FUNCTION A*EXP(-B*X)<br>          VARIABLES X<br>          PARAMETERS A B<br>

          VALUES [kjmol] 0.0 [angstrom^-1] 0.0<br>          RCUT 7.<br>          RMIN 0.<br>          RMAX 10.<br>        &END GENPOT<br>        &GENPOT<br>          ATOMS O Ht<br>          FUNCTION A*EXP(-B*X)<br>

          VARIABLES X<br>          PARAMETERS A B<br>          VALUES [kjmol] 4.47 [angstrom^-1] 0.45<br>          RCUT 7.<br>          RMIN 0.<br>          RMAX 10.<br>        &END GENPOT<br>        &GENPOT<br>          ATOMS O Hm<br>

          FUNCTION A*EXP(-B*X)<br>          VARIABLES X<br>          PARAMETERS A B<br>          VALUES [kjmol] 0.0 [angstrom^-1] 0.0<br>          RCUT 7.<br>          RMIN 0.<br>          RMAX 10.<br>        &END GENPOT<br>

        &GENPOT<br>          ATOMS O O<br>          FUNCTION A*EXP(-B*X)<br>          VARIABLES X<br>          PARAMETERS A B<br>          VALUES [kjmol] 0.0 [angstrom^-1] 0.0<br>          RCUT 7.<br>          RMIN 0.<br>

          RMAX 10.<br>        &END GENPOT<br>        &GENPOT<br>          ATOMS O C<br>          FUNCTION A*EXP(-B*X)<br>          VARIABLES X<br>          PARAMETERS A B<br>          VALUES [kjmol] 0.0 [angstrom^-1] 0.0<br>

          RCUT 7.<br>          RMIN 0.<br>          RMAX 10.<br>        &END GENPOT<br>        &GENPOT<br>          ATOMS Ht C<br>          FUNCTION A*EXP(-B*X)<br>          VARIABLES X<br>          PARAMETERS A B<br>

          VALUES [kjmol] 0.0 [angstrom^-1] 0.0<br>          RCUT 7.<br>          RMIN 0.<br>          RMAX 10.<br>        &END GENPOT<br>        &GENPOT<br>          ATOMS Hm C<br>          FUNCTION A*EXP(-B*X)<br>

          VARIABLES X<br>          PARAMETERS A B<br>          VALUES [kjmol] 0.0 [angstrom^-1] 0.0<br>          RCUT 7.<br>          RMIN 0.<br>          RMAX 10.<br>        &END GENPOT<br>        &GENPOT<br>          ATOMS Hm Hm<br>

          FUNCTION A*EXP(-B*X)<br>          VARIABLES X<br>          PARAMETERS A B<br>          VALUES [kjmol] 0.0 [angstrom^-1] 0.0<br>          RCUT 7.<br>          RMIN 0.<br>          RMAX 10.<br>        &END GENPOT<br>

        &GENPOT<br>          ATOMS Ht Ht<br>          FUNCTION A*EXP(-B*X)<br>          VARIABLES X<br>          PARAMETERS A B<br>          VALUES [kjmol] 0.0 [angstrom^-1] 0.0<br>          RCUT 7.<br>          RMIN 0.<br>

          RMAX 10.<br>        &END GENPOT<br>        &GENPOT<br>          ATOMS Hm Ht<br>          FUNCTION A*EXP(-B*X)<br>          VARIABLES X<br>          PARAMETERS A B<br>          VALUES [kjmol] 0.0 [angstrom^-1] 0.0<br>

          RCUT 7.<br>          RMIN 0.<br>          RMAX 10.<br>        &END GENPOT<br>      &END NONBONDED<br>      &CHARGE<br>        ATOM O<br>        CHARGE 0.0<br>      &END CHARGE<br>      #&CHARGE<br>

      #  ATOM Ht<br>      #  CHARGE 0.0<br>      #&END CHARGE<br>      #&CHARGE<br>      #  ATOM Hm<br>      #    CHARGE 0.0<br>      #&END CHARGE<br>      &CHARGE<br>          ATOM H<br>          CHARGE 0.0<br>

      &END CHARGE<br>      &CHARGE<br>        ATOM C<br>        CHARGE 0.0<br>      &END CHARGE<br>    &END FORCEFIELD<br>    &POISSON<br>      &EWALD<br>        EWALD_TYPE none<br>      &END EWALD<br>

    &END POISSON<br>  &END MM<br>  STRESS_TENSOR ANALYTICAL<br>  &SUBSYS<br>    &CELL<br>      ABC 20.583 20.583 20.583<br>    &END CELL<br>    &KIND C<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-BLYP-q4<br>

      ELEMENT C<br>    &END KIND<br>    &KIND O<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-BLYP-q6<br>      ELEMENT O<br>    &END KIND<br>    #&KIND H<br>      #BASIS_SET TZVP-GTH<br>      #POTENTIAL GTH-BLYP-q6<br>

    #  ELEMENT H<br>    #&END KIND<br>    &KIND Ht<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-BLYP-q1<br>      ELEMENT H<br>    &END KIND<br>    &KIND Hm<br>      BASIS_SET TZVP-GTH<br>      POTENTIAL GTH-BLYP-q1<br>

      ELEMENT H<br>    &END KIND  <br>    &TOPOLOGY  <br>      COORD_FILE_FORMAT XYZ<br>      COORD_FILE_NAME init.xyz<br>      CONNECTIVITY UPSF<br>      CONN_FILE_NAME init.psf<br>    &END TOPOLOGY<br>  &END SUBSYS <br>

&END FORCE_EVAL<br>&GLOBAL<br>  PREFERRED_FFT_LIBRARY FFTW<br>  PROJECT meth<br>  RUN_TYPE MD<br>  PRINT_LEVEL LOW<br>&END GLOBAL<br>&MOTION<br>  &MD<br>    ENSEMBLE NPT_I<br>    STEPS 300<br>    TIMESTEP 1.0<br>

    TEMPERATURE 300<br>      &BAROSTAT<br>        PRESSURE 1.0<br>        TEMP_TOL 5<br>        TIMECON 1000<br>        &PRINT ON<br>        &END PRINT<br>        &THERMOSTAT<br>          TYPE NOSE<br>          &NOSE<br>

            TIMECON 10<br>          &END NOSE<br>        &END THERMOSTAT<br>      &END BAROSTAT<br>      &THERMOSTAT<br>        TYPE NOSE<br>        REGION GLOBAL<br>        &NOSE<br>          LENGTH 3<br>

          TIMECON 10<br>        &END NOSE<br>      &END THERMOSTAT    <br>  &END MD<br>  &PRINT<br>    &TRAJECTORY<br>      &EACH<br>        MD 1<br>      &END EACH<br>    &END TRAJECTORY<br>

    &VELOCITIES<br>      &EACH <br>        MD 1<br>      &END EACH<br>    &END VELOCITIES<br>  &END PRINT<br>&END MOTION<br><br><br><br><br><br><br><br><br><br>
</blockquote>