<div dir="ltr"><font size="2">Hi Tianshu Jiang<br><br>without providing the CP2K output files of your 1-core and 12-cores runs, it is quite unlikely that you will get any reasonable hint from someone in this forum.<br><br>Matthias<span class="_username"><span class="F0XO1GC-D-a" style="color: rgb(34, 34, 34);"></span></span></font><br><br>On Wednesday, 12 September 2018 04:41:07 UTC+2, Tianshu Jiang in Beijing wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><font size="4" face="georgia, serif">Hi everyone in cp2k community,</font><div><font size="4" face="georgia, serif"><br></font></div><div><font size="4" face="georgia, serif">I am using cp2k to calculate the pdos of graphene, but the time spent to completing the calculation when I use 1 core and 12 cores is the same.</font></div><div><span style="font-family:georgia,serif;font-size:large">The version I compile is </span><font size="4" face="georgia, serif">Linux-x86-64-gfortran, and I use cp2k.psmp to finish the job. </font></div><div><font size="4" face="georgia, serif">But from the *.out file I get that in both situation (1 core and 12 cores), the job finished after half an hour from beginning.</font></div><div><font size="4" face="georgia, serif">My question is how can I accelerate the calculation using parallel computing ?</font></div><div><font size="4" face="georgia, serif"><br></font></div><div><font size="4" face="georgia, serif">The following is my inputfile. Thanks for your reply !</font></div><div><font size="4"><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px;word-wrap:break-word"><code><div><div><font color="#666600">&GLOBAL</font></div><div><font color="#666600"> PROJECT trilayerABCIso</font></div><div><font color="#666600"> RUN_TYPE ENERGY </font></div><div><font color="#666600"> PRINT_LEVEL MEDIUM</font></div><div><font color="#666600">&END GLOBAL</font></div><div><font color="#666600"><br></font></div><div><font color="#666600">&FORCE_EVAL</font></div><div><font color="#666600"> METHOD Quickstep</font></div><div><font color="#666600"> &DFT</font></div><div><font color="#666600"> BASIS_SET_FILE_NAME BASIS_MOLOPT</font></div><div><font color="#666600"> POTENTIAL_FILE_NAME POTENTIAL</font></div><div><font color="#666600"><br></font></div><div><font color="#666600"> &POISSON</font></div><div><font color="#666600"> PERIODIC XYZ </font></div><div><font color="#666600"> &END POISSON</font></div><div><font color="#666600"> &SCF</font></div><div><font color="#666600"> SCF_GUESS ATOMIC</font></div><div><font color="#666600"> EPS_SCF 1.0E-6</font></div><div><font color="#666600"> MAX_SCF 300 </font></div><div><font color="#666600"><br></font></div><div><font color="#666600"> # The following settings help with convergence:</font></div><div><font color="#666600"> ADDED_MOS 100 </font></div><div><font color="#666600"> CHOLESKY INVERSE</font></div><div><font color="#666600"> &SMEAR ON</font></div><div><font color="#666600"> METHOD FERMI_DIRAC</font></div><div><font color="#666600"> ELECTRONIC_TEMPERATURE [K] 300 </font></div><div><font color="#666600"> &END SMEAR</font></div><div><font color="#666600"> &DIAGONALIZATION</font></div><div><font color="#666600"> ALGORITHM STANDARD</font></div><div><font color="#666600"> EPS_ADAPT 0.01</font></div><div><font color="#666600"> &END DIAGONALIZATION</font></div><div><font color="#666600"> &MIXING</font></div><div><font color="#666600"> METHOD BROYDEN_MIXING</font></div><div><font color="#666600"> ALPHA 0.2 <br><div> BETA 1.5</div><div> NBROYDEN 8</div><div> &END MIXING</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &PRINT</div><div> &PDOS</div><div> # print all projected DOS available:</div><div> NLUMO -1</div><div> # split the density by quantum number:</div><div> COMPONENTS</div><div> &END</div><div> &E_DENSITY_CUBE ON</div><div> STRIDE 1 1 1</div><div> &END E_DENSITY_CUBE</div><div> &END PRINT<br><div> &END DFT</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> # create a hexagonal unit cell:</div><div> ABC [angstrom] 2.4612 2.4612 26.72</div><div> ALPHA_BETA_GAMMA 90. 90. 60.</div><div> SYMMETRY HEXAGONAL</div><div> PERIODIC XYZ</div><div> # and replicate this cell (see text):</div><div> MULTIPLE_UNIT_CELL 6 6 1</div><div> &END CELL</div><div> &TOPOLOGY</div><div> # also replicate the topology (see text):</div><div> MULTIPLE_UNIT_CELL 6 6 1</div><div> &END TOPOLOGY</div><div> &COORD</div><div> SCALED</div><div><div> # ABC stacked</div><div> C 1./3 1./3 0.</div><div> C 0. 3./3 0.</div><div> C 1./3 1./3 1./8</div><div> C 2./3 2./3 1./8</div><div> C 2./3 2./3 2./8</div><div> C 3./3 0. 2./8</div><div> &END</div><div> &KIND C</div><div> ELEMENT C</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PADE-q4</div><div> &END KIND</div><div> &END SUBSYS</div><div><br></div><div>&END FORCE_EVAL</div></div><div><br></div></div><div><br></div></font></div><div style="font-family:georgia,serif"><br></div></div></code></div><br><br></font></div><div><font size="4" face="georgia, serif"><br></font></div></div></blockquote></div>