<div dir="ltr">The simple way to solve this problem is to use serial version to test if your system is not so large.<div>"cp2k.sopt" or "cp2k.ssmp"</div><div><br></div><div> <br><br><br><br>在 2017年2月27日星期一 UTC-6上午8:42:30，jia...@vt.edu写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><font size="2" face="arial, sans-serif">Dear All,</font><div><font size="2" face="arial, sans-serif"><br></font></div><div><font size="2" face="arial, sans-serif">I recently try to calculate the vibration frequency using the following code:</font></div><div><font size="2" face="arial, sans-serif"><br></font></div><div><p><span><font size="2" face="arial, sans-serif">I used the fully optimized geometry with the criterion:</font></span></p><p><span><font size="2" face="arial, sans-serif">   &GEO_OPT</font></span></p><p><span><font size="2" face="arial, sans-serif">      TYPE MINIMIZATION</font></span></p><p><span><font size="2" face="arial, sans-serif">      MAX_DR    3.0E-03</font></span></p><p><span><font size="2" face="arial, sans-serif">      MAX_FORCE 0.00005</font></span></p><p><span><font size="2" face="arial, sans-serif">      RMS_DR    1.5E-03</font></span></p><p><span><font size="2" face="arial, sans-serif">      RMS_FORCE 3.0E-04</font></span></p><p><span><font size="2" face="arial, sans-serif">      MAX_ITER 2000</font></span></p><p><span><font size="2" face="arial, sans-serif">      OPTIMIZER CG</font></span></p><p><span><font size="2" face="arial, sans-serif">      &CG</font></span></p><p><span><font size="2" face="arial, sans-serif">        &LINE_SEARCH</font></span></p><p><span><font size="2" face="arial, sans-serif">          TYPE 2PNT</font></span></p><p><span><font size="2" face="arial, sans-serif">        &END LINE_SEARCH</font></span></p><p><span><font size="2" face="arial, sans-serif">      &END CG</font></span></p><p><span><font size="2" face="arial, sans-serif">   &END GEO_OPT</font></span></p><p><span><font size="2" face="arial, sans-serif">   &SCF</font></span></p><p><span><font size="2" face="arial, sans-serif">      ....</font></span></p><p><span><font size="2" face="arial, sans-serif">      EPS_SCF    1.0E-6</font></span></p><p><span><font size="2" face="arial, sans-serif">      ....</font></span></p><p><span><font size="2" face="arial, sans-serif">   &END SCF</font></span></p><p><span><font size="2" face="arial, sans-serif"><br></font></span></p><p><span><font size="2" face="arial, sans-serif">When do the vibration_analysis I change the &SCF  &EPS_SCF to 1.0E-8  </font></span></p><p><span><font size="2" face="arial, sans-serif">  &VIBRATIONAL_ANALYSIS</font></span></p><p><span><font size="2" face="arial, sans-serif">   INTENSITIES</font></span></p><p><span><font size="2" face="arial, sans-serif">   NPROC_REP 16</font></span></p><p><span><font size="2" face="arial, sans-serif">   DX 0.001</font></span></p><p><span><font size="2" face="arial, sans-serif">   &MODE_SELECTIVE</font></span></p><p><span><font size="2" face="arial, sans-serif">     &INVOLVED_ATOMS</font></span></p><p><span><font size="2" face="arial, sans-serif">       INVOLVED_ATOMS 1 2 3</font></span></p><p><span><font size="2" face="arial, sans-serif">     &END INVOLVED_ATOMS</font></span></p><p><span><font size="2" face="arial, sans-serif">   &END MODE_SELECTIVE</font></span></p><p><span><font size="2" face="arial, sans-serif">   &PRINT</font></span></p><p><span><font size="2" face="arial, sans-serif">     &PROGRAM_RUN_INFO ON</font></span></p><p><span><font size="2" face="arial, sans-serif">     &END</font></span></p><p><span><font size="2" face="arial, sans-serif">   &END</font></span></p><p><span><font size="2" face="arial, sans-serif"> &END</font></span></p><p><span><font size="2" face="arial, sans-serif"><br></font></span></p><p><span><font size="2" face="arial, sans-serif">Submit the job using 2 nodes(1node has 32 processors).</font></span></p><p><font face="arial, sans-serif" size="2"><span>1. I found that with different NPROC_REP value (16, 32,64) it gives similar frequency but with quite different intensity. How does the NPROC_REP affects the intensity?</span></font></p><p><font face="arial, sans-serif" size="2"><span>2. In the output,  </span></font></p><p><font face="arial, sans-serif" size="2"><span>....</span></font></p><p><font face="arial, sans-serif" size="2"><span>MS| ITERATION STEP        1</span></font></p><p><font face="arial, sans-serif" size="2"><span>MS| TRACKED MODE      313.813098cm-1  NOT  CONVERGED </span></font></p><p><font face="arial, sans-serif" size="2"><span>......</span></font></p><p><font face="arial, sans-serif" size="2"><span> FREQUENCY AND CONVERGENCE LIST</span></font></p><p><font face="arial, sans-serif" size="2"><span>       FREQUENCY    INTENSITY    MAXVAL CRITERIA    NORM CRITERIA    CONVERGENCE</span></font></p><p><font face="arial, sans-serif" size="2"><span>  VIB|    58.079   582.068111      0.263E-06          0.443E-06           YES</span></font></p><p><font face="arial, sans-serif" size="2"><span>  VIB|   348.828   591.399560      0.101E-05          0.303E-05           NO</span></font></p><p><font face="arial, sans-serif" size="2"><span>  VIB|   579.845     1.641373      0.249E-05          0.419E-05           NO</span></font></p><p><font face="arial, sans-serif" size="2"><span><br></span></font></p><p><font face="arial, sans-serif" size="2"><span>If it is not converged, it means the system doesn't have this frequency? </span></font></p><p><font face="arial, sans-serif" size="2"><span><br></span></font></p><p><font face="arial, sans-serif" size="2"><span><br></span></font></p></div></div></blockquote></div></div>