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<p class="MsoNormal"><font size="2">Dear Juerg,</font></p>
<p class="MsoNormal"><font size="2"> </font></p>
<p class="MsoNormal"><font size="2">I ran the regtest-admm for CH4 at B3LYP level (please see
INPUT 1) successfully. Nonetheless, I get a <b>get_gto_basis_se</b>t<span style="font-family: Courier;"> </span>error (please see ERROR) when attempting to
use ADMM for my system (please see INPUT 2). I am not sure what causes the
error. Could you please provide insight? Thank you for all your assistance.</font></p>
<p class="MsoNormal"><font size="2"> </font></p>
<p class="MsoNormal"><font size="2">Sincerely,</font></p>
<p class="MsoNormal"><font size="2">Lavinia</font></p>
<p class="MsoNormal"><font size="1"> </font></p>
<p class="MsoNormal"><font size="1">ERROR:</font></p>
<p class="MsoNormal"><font size="1"> </font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">***********************************************************</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>*** ERROR in
get_gto_basis_set (MODULE basis_set_types) ***</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>***********************************************************</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"> </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>*** The pointer
gto_basis_set is not associated ***</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"> </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>*** Program
stopped at line number 433 of MODULE basis_set_types ***</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"> </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>===== Routine
Calling Stack =====</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"> </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>4 hfx_create</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>3 quickstep_create_force_env</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>2 qmmm_create_force_env</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span><span> </span>1 CP2K</span></font></p>
<p class="MsoNormal"><font size="1"> </font></p>
<p class="MsoNormal"><font size="1">INPUT 1: </font></p>
<p class="MsoNormal"><font size="1"> </font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">&FORCE_EVAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>METHOD
Quickstep</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&DFT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>BASIS_SET_FILE_NAME ./BASIS_MOLOPT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>POTENTIAL_FILE_NAME ./GTH_POTENTIALS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&MGRID</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>CUTOFF 100</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>REL_CUTOFF 30</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END MGRID</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&QS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>METHOD GPW</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>EPS_PGF_ORB 1.0E-12</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>EPS_FILTER_MATRIX 0.0e0</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END QS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&AUXILIARY_DENSITY_MATRIX_METHOD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>METHOD BASIS_PROJECTION</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>ADMM_PURIFICATION_METHOD MO_DIAG</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&POISSON</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>PERIODIC NONE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>PSOLVER MT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&SCF</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>EPS_SCF 1.0E-6</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>SCF_GUESS ATOMIC</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>MAX_SCF 30</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&OT ON</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END SCF</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&XC</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&XC_FUNCTIONAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&LYP</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>SCALE_C 0.81</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&BECKE88</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>SCALE_X 0.72</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&VWN</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>FUNCTIONAL_TYPE
VWN3</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>SCALE_C 0.19</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&XALPHA</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>SCALE_X 0.08</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END XC_FUNCTIONAL </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&HF</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&SCREENING</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>EPS_SCHWARZ
1.0E-10</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>SCREEN_ON_INITIAL_P FALSE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&MEMORY</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>MAX_MEMORY
900</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>EPS_STORAGE_SCALING
0.1</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&INTERACTION_POTENTIAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>POTENTIAL_TYPE COULOMB</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>FRACTION 0.20</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END XC</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END DFT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&SUBSYS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&CELL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>ABC 8.0 8.0 8.0 </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>PERIODIC NONE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END CELL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&COORD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">C <span> </span>0.0000
<span> </span>0.0000 <span> </span>0.0000</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">H <span> </span>0.6297
<span> </span>0.6297 <span> </span>0.6297</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">H <span> </span>-0.6297
<span> </span>-0.6297 <span> </span>0.6297</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">H <span> </span>-0.6297
<span> </span>0.6297 <span> </span>-0.6297</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">H <span> </span>0.6297
<span> </span>-0.6297 <span> </span>-0.6297</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END COORD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&KIND H</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>BASIS_SET DZVP-MOLOPT-SR-GTH-q1</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>AUX_FIT_BASIS_SET
DZVP-MOLOPT-SR-GTH-q1</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>POTENTIAL GTH-BLYP-q1</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END KIND</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&KIND C</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>BASIS_SET DZVP-MOLOPT-SR-GTH-q4</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>AUX_FIT_BASIS_SET
DZVP-MOLOPT-SR-GTH-q4</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>POTENTIAL GTH-BLYP-q4</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END KIND</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END
SUBSYS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">&END FORCE_EVAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">&GLOBAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>PROJECT
CH4-BP-MO_DIAG_B3LYP</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>PRINT_LEVEL
LOW</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>RUN_TYPE MD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&TIMINGS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>THRESHOLD 0.000000001</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">&END GLOBAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">&MOTION</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&MD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>ENSEMBLE NVE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>TIMESTEP 0.5</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>STEPS<span> </span>2</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">&END</span></font></p>
<p class="MsoNormal"><font size="1"> </font></p>
<p class="MsoNormal"><font size="1"> </font></p>
<p class="MsoNormal"><font size="1">INPUT 2: </font></p>
<p class="MsoNormal"><font size="1"> </font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">@SET CURR_I<span>
</span>07</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"> </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">@SET REPLICA<span>
</span>001</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">@SET SEED<span> </span>2000</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"> </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">&GLOBAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>PROGRAM_NAME<span>
</span>CP2K</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>PROJECT_NAME<span>
</span>xxx_${REPLICA}_${CURR_I}</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>RUN_TYPE<span>
</span>MD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>SEED<span>
</span>${SEED}</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>PREFERRED_FFT_LIBRARY<span>
</span><span> </span>FFTW</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>PRINT_LEVEL<span>
</span>LOW</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>SAVE_MEM</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">&END GLOBAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"> </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">&FORCE_EVAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>METHOD QMMM</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span></span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&DFT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>BASIS_SET_FILE_NAME<span> </span>./BASIS_MOLOPT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>POTENTIAL_FILE_NAME<span> </span>./POTENTIAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>CHARGE<span>
</span>0</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>MULTIPLICITY<span>
</span><span> </span>1</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span></span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&SCF</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>SCF_GUESS<span>
</span>ATOMIC</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>EPS_SCF<span>
</span>1.0E-6</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>MAX_SCF<span>
</span>50</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&OUTER_SCF</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>MAX_SCF<span>
</span>10</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END OUTER_SCF</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&OT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"># My scheme</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>PRECONDITIONER<span>
</span>FULL_SINGLE_INVERSE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>MINIMIZER<span>
</span>DIIS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>N_DIIS<span>
</span>7</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END OT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&PRINT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&RESTART</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span><span> </span>&EACH</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span><span> </span>MD<span>
</span>20</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span><span> </span>&END EACH</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END
RESTART</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&RESTART_HISTORY<span> </span>OFF</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END
RESTART_HISTORY</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END PRINT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END SCF</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"> </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&QS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>METHOD<span>
</span>GPW</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"># My scheme</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>EPS_DEFAULT<span>
</span>1.0E-12</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>EPS_PGF_ORB<span>
</span>1.0E-32</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>EPS_FILTER_MATRIX<span>
</span>0.0E+0</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END QS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&AUXILIARY_DENSITY_MATRIX_METHOD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>METHOD BASIS_PROJECTION</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>ADMM_PURIFICATION_METHOD MO_DIAG</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&MGRID</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>COMMENSURATE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>CUTOFF<span>
</span>300</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END MGRID</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&POISSON</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>POISSON_SOLVER<span>
</span>MULTIPOLE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>PERIODIC<span>
</span>NONE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&MULTIPOLE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>RCUT<span>
</span>40</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END MULTIPOLE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END POISSON</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span></span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&XC</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>#&XC_FUNCTIONAL<span> </span>BLYP</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>#&END XC_FUNCTIONAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&XC_FUNCTIONAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&LYP</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>SCALE_C 0.81</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&BECKE88</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>SCALE_X 0.72</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&VWN</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>FUNCTIONAL_TYPE
VWN3</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>SCALE_C 0.19</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&XALPHA</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>SCALE_X 0.08</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END XC_FUNCTIONAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&HF</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&SCREENING</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>EPS_SCHWARZ
1.0E-10</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>SCREEN_ON_INITIAL_P FALSE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&MEMORY</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>MAX_MEMORY<span> </span>1300</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>EPS_STORAGE_SCALING 1.0E-1</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&INTERACTION_POTENTIAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>POTENTIAL_TYPE COULOMB</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span><span> </span>FRACTION 0.20</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&XC_GRID</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span><span> </span>XC_SMOOTH_RHO<span> </span>NN10</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span><span> </span>XC_DERIV<span>
</span>SPLINE2_SMOOTH</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END XC_GRID</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END XC</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span></span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&PRINT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&E_DENSITY_CUBE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&EACH</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span><span> </span>MD<span>
</span>20</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END
EACH</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END E_DENSITY_CUBE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END PRINT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END DFT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span></span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&MM</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&FORCEFIELD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>PARMTYPE<span>
</span>CHM</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>PARM_FILE_NAME<span>
</span>./par_all27_prot_na_heme.prm</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&SPLINE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span><span> </span>RCUT_NB<span>
</span>12.0</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END SPLINE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END FORCEFIELD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&POISSON</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&EWALD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span><span>
</span>EWALD_TYPE<span>
</span>SPME</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>ALPHA<span>
</span>0.35</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>GMAX<span>
</span>80 80 80</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END EWALD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END POISSON</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END MM</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"> </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&QMMM</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>USE_GEEP_LIB<span>
</span>7</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>E_COUPL<span>
</span>GAUSS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span></span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>@INCLUDE run_${REPLICA}_cp2k.inp</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span></span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>@INCLUDE mm_kinds</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span></span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&WALLS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>TYPE<span>
</span>REFLECTIVE</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>WALL_SKIN<span>
</span>1.5 1.5 1.5</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END WALLS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span></span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&PRINT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&PROGRAM_RUN_INFO<span>
</span>SILENT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END PROGRAM_RUN_INFO</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&PERIODIC_INFO<span> </span>SILENT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END PERIODIC_INFO</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&QMMM_LINK_INFO<span> </span>SILENT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END QMMM_LINK_INFO</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END PRINT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END
QMMM</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"> </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&SUBSYS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&CELL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>ABC<span>
</span>70.125 50.266 58.796</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>PERIODIC<span>
</span><span> </span>XYZ</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END CELL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&TOPOLOGY</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>CONNECTIVITY<span>
</span>UPSF</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>CONN_FILE_NAME<span>
</span>./xxx.xplor_psf</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>COORDINATE<span>
</span>PDB</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>COORD_FILE_NAME<span>
</span>./run_${REPLICA}_cp2k.pdb</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>PARA_RES<span>
</span>T</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END TOPOLOGY</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"> </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>########################################<span> </span>Basis sets and pseudopotentials</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&KIND H</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>BASIS_SET DZVP-MOLOPT-SR-GTH-q1 </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>POTENTIAL GTH-BLYP-q1</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END KIND</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&KIND C</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>BASIS_SET DZVP-MOLOPT-SR-GTH-q4</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>POTENTIAL GTH-BLYP-q4</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END KIND</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&KIND N</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>BASIS_SET DZVP-MOLOPT-SR-GTH-q5</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>POTENTIAL GTH-BLYP-q5</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END KIND</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&KIND O</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>BASIS_SET DZVP-MOLOPT-SR-GTH-q6</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>POTENTIAL GTH-BLYP-q6</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END KIND</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&KIND Fe</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>BASIS_SET DZVP-MOLOPT-SR-GTH-q16</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>AUX_FIT_BASIS_SET
DZVP-MOLOPT-SR-GTH-q16</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>POTENTIAL GTH-BLYP-q16</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END KIND</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END
SUBSYS</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">&END FORCE_EVAL</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"> </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">&MOTION</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&MD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>ENSEMBLE<span>
</span>LANGEVIN</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>STEPS<span>
</span>100</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>TIMESTEP<span>
</span>0.50</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>TEMPERATURE<span>
</span>298.15</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&LANGEVIN</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>GAMMA 0.004</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&PRINT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&ENERGY</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&EACH</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>MD<span>
</span>20</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END EACH</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END ENERGY</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END PRINT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END MD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span></span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&PRINT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&RESTART</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&EACH<span> </span><span> </span></span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>MD<span>
</span>20</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END EACH</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END RESTART</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&RESTART_HISTORY<span> </span>OFF</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END RESTART_HISTORY</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"> </span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&TRAJECTORY<span>
</span>SILENT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>FORMAT<span>
</span>DCD</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&EACH</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>MD<span>
</span><span> </span>20</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END EACH</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END TRAJECTORY</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&VELOCITIES<span>
</span>OFF</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END VELOCITIES</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&FORCES<span>
</span>OFF</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span>
</span>&END FORCES</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;"><span> </span>&END
PRINT</span></font></p>
<p class="MsoNormal"><font size="1"><span style="font-family: Courier;">&END MOTION</span></font></p>
<br><br>On Thursday, December 20, 2012 11:50:41 AM UTC-5, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>the way to get an efficient hybrid calculation is to use
<br>a computer is sufficient memory in order to keep the
<br>integrals in core and to use the ADMM method (see regtests).
<br>Unfortunately, this is highly system dependent and needs
<br>adaptation of many parameters. It is not possible to
<br>give a general input. Testing on the specific system is needed.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter Phone : ++41 44 635 4491
<br>Physical Chemistry Institute FAX : ++41 44 635 6838
<br>University of Zurich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="UZo8aF896EwJ">hut...@pci.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zurich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>-----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="UZo8aF896EwJ">cp...@googlegroups.com</a> wrote: -----
<br>To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="UZo8aF896EwJ">cp...@googlegroups.com</a>
<br>From: Lavinia
<br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="UZo8aF896EwJ">cp...@googlegroups.com</a>
<br>Date: 12/17/2012 07:03AM
<br>Subject: Re: [CP2K:4232] GTH BLYP and B3LYP basis sets and pseudopotentials for Fe
<br>
<br>Dear Juerg,
<br>
<br>Please suggest solutions to make B3LYP converge in a smaller number of steps/iteration (~15 for BLYP relative to >40 for B3LYP) and with CPU time/step/iteration comparable to BLYP (4.5s/step/iteration for BLYP relative to 5400s/step/iteration for B3LYP). B3LYP calculations start converging only when EPS_PGF_ORB is reduced to 1.0E-32 (as previously suggested in a CP2K thread). Below you will find the input for a B3LYP calculation that differs from a BLYP one only in the exchange-correlation functional and EPS_PGF_ORB. Minimal sample output is also provided for both BLYP and B3LYP.
<br>
<br>Input:
<br>
<br>@SET CURR_I 07
<br>
<br>@SET REPLICA 001
<br>@SET SEED 2000
<br>
<br>&GLOBAL
<br> PROGRAM_NAME CP2K
<br> PROJECT_NAME xxx_${REPLICA}_${CURR_I}
<br> RUN_TYPE MD
<br> SEED ${SEED}
<br> PREFERRED_FFT_LIBRARY FFTW
<br> PRINT_LEVEL LOW
<br> SAVE_MEM
<br>&END GLOBAL
<br>
<br>&FORCE_EVAL
<br> METHOD QMMM
<br>
<br> &DFT
<br> BASIS_SET_FILE_NAME ./BASIS_MOLOPT
<br> POTENTIAL_FILE_NAME ./POTENTIAL
<br> CHARGE 0
<br> MULTIPLICITY 1
<br>
<br> &SCF
<br> SCF_GUESS ATOMIC
<br> EPS_SCF 1.0E-6
<br> MAX_SCF 50
<br> &OUTER_SCF
<br> MAX_SCF 10
<br> &END OUTER_SCF
<br> &OT
<br># My scheme
<br> PRECONDITIONER FULL_SINGLE_INVERSE
<br> MINIMIZER DIIS
<br> N_DIIS 7
<br> &END OT
<br> &PRINT
<br> &RESTART
<br> &EACH
<br> MD 20
<br> &END EACH
<br> &END RESTART
<br> &RESTART_HISTORY OFF
<br> &END RESTART_HISTORY
<br> &END PRINT
<br> &END SCF
<br>
<br> &QS
<br> METHOD GAPW
<br># My scheme
<br> EPS_DEFAULT 1.0E-12
<br> EPS_PGF_ORB 1.0E-32
<br> EPS_FILTER_MATRIX 0.0E+0
<br> &END QS
<br> &MGRID
<br> COMMENSURATE
<br> CUTOFF 300
<br> &END MGRID
<br> &POISSON
<br> POISSON_SOLVER MULTIPOLE
<br> PERIODIC NONE
<br> &MULTIPOLE
<br> RCUT 40
<br> &END MULTIPOLE
<br> &END POISSON
<br>
<br> &XC
<br> #&XC_FUNCTIONAL BLYP
<br> #&END XC_FUNCTIONAL
<br> &XC_FUNCTIONAL
<br> &LYP
<br> SCALE_C 0.81
<br> &END
<br> &BECKE88
<br> SCALE_X 0.72
<br> &END
<br> &VWN
<br> FUNCTIONAL_TYPE VWN3
<br> SCALE_C 0.19
<br> &END
<br> &XALPHA
<br> SCALE_X 0.08
<br> &END
<br> &END XC_FUNCTIONAL
<br> &HF
<br> &SCREENING
<br> EPS_SCHWARZ 1.0E-10
<br> &END
<br> &MEMORY
<br> MAX_MEMORY 512
<br> EPS_STORAGE_SCALING 1.0E-1
<br> &END
<br> FRACTION 0.20
<br> &END
<br> &XC_GRID
<br> XC_SMOOTH_RHO NN10
<br> XC_DERIV SPLINE2_SMOOTH
<br> &END XC_GRID
<br> &END XC
<br>
<br> &PRINT
<br> &E_DENSITY_CUBE
<br> &EACH
<br> MD 20
<br> &END EACH
<br> &END E_DENSITY_CUBE
<br> &END PRINT
<br> &END DFT
<br>
<br> &MM
<br> &FORCEFIELD
<br> PARMTYPE CHM
<br> PARM_FILE_NAME ./par_all27_prot_na_heme.prm
<br> &SPLINE
<br> RCUT_NB 12.0
<br> &END SPLINE
<br> &END FORCEFIELD
<br> &POISSON
<br> &EWALD
<br> EWALD_TYPE SPME
<br> ALPHA 0.35
<br> GMAX 80 80 80
<br> &END EWALD
<br> &END POISSON
<br> &END MM
<br>
<br> &QMMM
<br> USE_GEEP_LIB 7
<br> E_COUPL GAUSS
<br>
<br> @INCLUDE run_${REPLICA}_cp2k.inp
<br>
<br> @INCLUDE mm_kinds
<br>
<br> &WALLS
<br> TYPE REFLECTIVE
<br> WALL_SKIN 1.5 1.5 1.5
<br> &END WALLS
<br>
<br> &PRINT
<br> &PROGRAM_RUN_INFO SILENT
<br> &END PROGRAM_RUN_INFO
<br> &PERIODIC_INFO SILENT
<br> &END PERIODIC_INFO
<br> &QMMM_LINK_INFO SILENT
<br> &END QMMM_LINK_INFO
<br> &END PRINT
<br> &END QMMM
<br>
<br> &SUBSYS
<br> &CELL
<br> ABC 70.125 50.266 58.796
<br> PERIODIC XYZ
<br> &END CELL
<br> &TOPOLOGY
<br> CONNECTIVITY UPSF
<br> CONN_FILE_NAME ./xxx.xplor_psf
<br> COORDINATE PDB
<br> COORD_FILE_NAME ./run_${REPLICA}_cp2k.pdb
<br> PARA_RES T
<br> &END TOPOLOGY
<br>
<br> ##############################<wbr>########## Basis sets and pseudopotentials
<br> &KIND H
<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q1
<br> POTENTIAL GTH-BLYP-q1
<br> &END KIND
<br> &KIND C
<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q4
<br> POTENTIAL GTH-BLYP-q4
<br> &END KIND
<br> &KIND N
<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q5
<br> POTENTIAL GTH-BLYP-q5
<br> &END KIND
<br> &KIND O
<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q6
<br> POTENTIAL GTH-BLYP-q6
<br> &END KIND
<br> &KIND Fe
<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q16
<br> POTENTIAL GTH-BLYP-q16
<br> &END KIND
<br> &END SUBSYS
<br>&END FORCE_EVAL
<br>
<br>&MOTION
<br> &MD
<br> ENSEMBLE LANGEVIN
<br> STEPS 100
<br> TIMESTEP 0.50
<br> TEMPERATURE 298.15
<br> &LANGEVIN
<br> GAMMA 0.004
<br> &END
<br> &PRINT
<br> &ENERGY
<br> &EACH
<br> MD 20
<br> &END EACH
<br> &END ENERGY
<br> &END PRINT
<br> &END MD
<br>
<br> &PRINT
<br> &RESTART
<br> &EACH
<br> MD 20
<br> &END EACH
<br> &END RESTART
<br> &RESTART_HISTORY OFF
<br> &END RESTART_HISTORY
<br>
<br> &TRAJECTORY SILENT
<br> FORMAT DCD
<br> &EACH
<br> MD 20
<br> &END EACH
<br> &END TRAJECTORY
<br> &VELOCITIES OFF
<br> &END VELOCITIES
<br> &FORCES OFF
<br> &END FORCES
<br> &END PRINT
<br>&END MOTION
<br>
<br>++++++++++++++++++++++++++++++<wbr>++++++++++++++++++++++++++++++
<br>
<br>BLYP output:
<br> Decoupling Energy: <wbr> 0.0120504335
<br> Adding QM/MM electrostatic potential to the Kohn-Sham potential.
<br> 10 OT DIIS 0.15E+00 4.4 0.00000092 -512.9974428666 -1.08E-07
<br> *** SCF run converged in 10 steps ***
<br>
<br>++++++++++++++++++++++++++++++<wbr>++++++++++++++++++++++++++++++
<br>
<br>B3LYP output:
<br>Decoupling Energy: <wbr> 0.0112659720
<br> Adding QM/MM electrostatic potential to the Kohn-Sham potential.
<br> 41 OT DIIS 0.15E+00 5396.1 0.00039599 -514.1666899734 -1.87E-02
<br>
<br>Sincerely,
<br>Lavinia
<br>
<br>On Tuesday, August 28, 2012 3:31:11 AM UTC-4, jgh wrote:Hi
<br>
<br>there is currently no Fe B3LYP pseudopotential. Most people
<br>would use the corresponding BLYP PP in such a case (and also
<br>for all other elements in the calculation).
<br>The best choice for a basis set is the MOLOPT series. You
<br>can find them in BASIS_MOLOPT in tests/QS.
<br>
<br>Finally, you could generate your own (B3LYP) pseudos and
<br>basis sets using the atomic code that is part of CP2K.
<br>Some examples can be found in tests/ATOM.
<br>
<br>regards
<br>
<br>Juerg
<br>
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter Phone : ++41 44 635 4491
<br>Physical Chemistry Institute FAX : ++41 44 635 6838
<br>University of Zurich E-mail: <a>hut...@pci.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zurich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>-----<a>cp...@googlegroups.com</a> wrote: -----
<br>To: <a>cp...@googlegroups.com</a>
<br>From: Lavinia
<br>Sent by: <a>cp...@googlegroups.com</a>
<br>Date: 08/28/2012 05:18AM
<br>Subject: [CP2K:3995] GTH BLYP and B3LYP basis sets and pseudopotentials for Fe
<br>
<br> Dear GTH,
<br>
<br> I am preparing QM(DFT)/MM calculations for a chemical reaction catalyzed by an iron enzyme. I am interested in running the simulations both at BLYP and hybrid B3LYP level. While there is a Fe GTH optimized pseudopotential generated and available for the BLYP calculations in the CP2K database, there is no Fe basis set in the GTH_BASIS_SETS. Could you provide one? Can it be generated with the new ATOM BASIS_OPTIMIZATION codebase? Would you please address the same issue for B3LYP (BASIS/PSEUDOPOTENTIAL_<wbr>OPTIMIZATION availability and accuracy)?
<br>
<br> Thank you,
<br> LC
<br>
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<br> </blockquote>