<div dir="ltr">Dear all,<div><br></div><div>I am trying to run a Polarisable MD simulation with CP2K FIST using the Dang and Chang water model along with few Na,Cl. I try to set up my system as described in one of the cp2k examples (by dividing the system into molecules and specifying psf files for each molecule). However I encounter the following error after a few steps:</div><div><br></div><div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>*******************************************************************************</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>* <span class="gmail-Apple-converted-space"> </span>___ <span class="gmail-Apple-converted-space"> </span>*</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>*<span class="gmail-Apple-converted-space"> </span>/ <span class="gmail-Apple-converted-space"> </span>\<span class="gmail-Apple-converted-space"> </span>*</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>* [ABORT] <span class="gmail-Apple-converted-space"> </span>*</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>*<span class="gmail-Apple-converted-space"> </span>\___/ <span class="gmail-Apple-converted-space"> </span>CPASSERT failed<span class="gmail-Apple-converted-space"> </span>*</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>*<span class="gmail-Apple-converted-space"> </span>|<span class="gmail-Apple-converted-space"> </span>*</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>*<span class="gmail-Apple-converted-space"> </span>O/|<span class="gmail-Apple-converted-space"> </span>*</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>* /| |<span class="gmail-Apple-converted-space"> </span>*</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>* / \ <span class="gmail-Apple-converted-space"> </span>motion/thermostat/thermostat_utils.F:1846 *</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>*******************************************************************************</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">I have attached all the necessary input files and the output file showing the error message.</p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><br></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">I thank you in advance for help/suggestions. </p><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="Arial, sans-serif"><span style="line-height:16.12px">With Regards,</span></font></div><div><font face="Arial, sans-serif">Rajorshi Chattopadhyay,</font></div><div><font face="Arial, sans-serif">PhD Researcher in Mineralogy/Crystallography,</font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Institut für Geologie und Mineralogie,</span></font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Universität zu Köln, Germany<br></span></font></div><div style="font-size:small"><br></div><div style="font-size:small"><span style="line-height:16.12px;font-size:12.8px"></span></div></div></div></div></div></div></div>
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