<div dir="ltr">Ok! Thank you very much for your assistance.<br><div><br></div><div>Lorenzo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 16 Nov 2023 at 10:09, Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com">marci.akira@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Lorenzo, <div><br></div><div>Only when using the MODE_SELECTIVE approach it is possible to restart vibrational analysis.</div><div><br></div><div>Regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, November 15, 2023 at 4:54:02 PM UTC+1 Krack Matthias wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt">Dear Lorenzo<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">It is not possible to restart a vibrational analysis run with the current version of CP2K. You can only increase the level of parallelism by calculating more replica
concurrently by providing a larger multiple of NPROC_REP as the total number of CPU cores for the batch run.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p>
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<div></div></div></div></div><div lang="en-CH" style="overflow-wrap: break-word;"><div><div><div>
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<b><span style="font-size:12pt;color:black">From: </span></b><span style="font-size:12pt;color:black"><a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of lorenzo briccolani <<a rel="nofollow">lore.br...@gmail.com</a>><br>
<b>Date: </b>Wednesday, 15 November 2023 at 15:41<br>
<b>To: </b>cp2k <<a rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:19507] Restart vibrational analysis cp2k<u></u><u></u></span></p>
</div>
<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Dear all, <u></u><u></u></span></p>
<div>
<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p>
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<div>
<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I'd like to compute the vibrational modes of an organic molecule that has been adsorbed on a metal surface. The count works appropriately with the isolated molecule, but when I include
the surface, I am unable to complete the vibrational study due to the time limit of 24 hours. Is it possible to restart the calculation, especially the frequencies? I've attached my input. Thank you for your assistance.<u></u><u></u></span></p>
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<div>
<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Best <u></u><u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Lorenzo Briccolani<u></u><u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">##################################<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt">
<span style="font-size:11pt;font-family:"Courier New";color:black">&GLOBAL </span>
<span style="font-size:11pt;font-family:"Courier New""><br>
PROJECT freq_single <br>
RUN_TYPE vibrational_analysis <br>
&END GLOBAL <br>
<br>
&FORCE_EVAL <br>
METHOD Quickstep <br>
&DFT <br>
CHARGE 0 <br>
LSD <br>
MULTIPLICITY 2 <br>
BASIS_SET_FILE_NAME BASIS_MOLOPT <br>
POTENTIAL_FILE_NAME POTENTIAL <br>
<br>
&PRINT <br>
&MOMENTS <br>
&END <br>
&END <br>
<br>
&QS <br>
EPS_DEFAULT 1.0E-10 <br>
EXTRAPOLATION ASPC <br>
EXTRAPOLATION_ORDER 3 <br>
&END QS <br>
<br>
&XC <br>
&XC_FUNCTIONAL PBE <br>
&END XC_FUNCTIONAL <br>
&vdW_POTENTIAL <br>
DISPERSION_FUNCTIONAL PAIR_POTENTIAL <br>
&PAIR_POTENTIAL <br>
TYPE DFTD3 <br>
PARAMETER_FILE_NAME dftd3.dat <br>
REFERENCE_FUNCTIONAL PBE <br>
&PRINT_DFTD MEDIUM <br>
&END <br>
&END PAIR_POTENTIAL <br>
&END vdW_POTENTIAL <br>
<br>
&END XC <br>
<br>
&POISSON <br>
PERIODIC XYZ <br>
POISSON_SOLVER PERIODIC <br>
&EWALD <br>
EWALD_TYPE SPME <br>
ALPHA 1 <br>
GMAX 25 <br>
O_SPLINE 6 <br>
&END EWALD <br>
&END POISSON<br>
<span style="color:black"> &MGRID </span><br>
NGRIDS 5 <br>
CUTOFF 600 <br>
REL_CUTOFF 150 <br>
&END MGRID <br>
<br>
&SCF <br>
MAX_SCF 800 <br>
EPS_SCF 1.0E-7 <br>
SCF_GUESS atomic <br>
<br>
&OT <br>
PRECONDITIONER FULL_ALL <br>
MINIMIZER CG <br>
ENERGY_GAP 0.01 <br>
&END OT <br>
<br>
<br>
&OUTER_SCF <br>
MAX_SCF 50 <br>
EPS_SCF 1.0E-07 <br>
&END OUTER_SCF <br>
<br>
&END SCF <br>
<span style="color:black">&END DFT</span></span><span style="font-size:11pt"><u></u><u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt;font-family:"Courier New"">SUBSYS<br>
******</span><span style="font-size:11pt"><u></u><u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt">
<span style="font-size:11pt;font-family:"Courier New"">END_SUBSYS<br>
<br>
&VIBRATIONAL_ANALYSIS <br>
# FULLY_PERIODIC <br>
INTENSITIES <br>
NPROC_REP 16 <br>
&END <br>
<br>
</span><span style="font-size:11pt"><u></u><u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p>
</div>
</div></div></div></div><div lang="en-CH" style="overflow-wrap: break-word;"><div><div><div><p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">--
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</blockquote></div>
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