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<p style="margin-bottom: 0in; line-height: 100%">dear cp2k users,</p>
<p style="margin-bottom: 0in; line-height: 100%"><br>

</p>
<p style="margin-bottom: 0in; line-height: 100%">Can you please
explain me what is &CHARGE section in MD input?</p>
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</p>
<p style="margin-bottom: 0in; line-height: 100%">I'm running  resp
calculation to <span lang="en-US">find the charge of atoms </span><span lang="en-US">in
my unit cell</span> by use of  &CONSTRAINT  keyword 
</p>
<p style="margin-bottom: 0in; line-height: 100%"> &CONSTRAINT 
.TRUE.</p>
<p style="margin-bottom: 0in; line-height: 100%">     EQUAL_CHARGES</p>
<p style="margin-bottom: 0in; line-height: 100%">     ATOM_LIST  ..</p>
<p style="margin-bottom: 0in; line-height: 100%">   &END</p>
<p style="margin-bottom: 0in; line-height: 100%">but run killed with
this error</p>
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</p>
<p style="margin-bottom: 0in; line-height: 100%">!-----------------------------------------------------------------------------!</p>
<p style="margin-bottom: 0in; line-height: 100%"><br>

</p>
<p style="margin-bottom: 0in; line-height: 100%">
*******************************************************************************</p>
<p style="margin-bottom: 0in; line-height: 100%"> *   ___            
                                                          *</p>
<p style="margin-bottom: 0in; line-height: 100%"> *  /   \           
                                                          *</p>
<p style="margin-bottom: 0in; line-height: 100%"> * [ABORT]          
                                                          *</p>
<p style="margin-bottom: 0in; line-height: 100%"> *  \___/               
                 CPASSERT failed                          *</p>
<p style="margin-bottom: 0in; line-height: 100%"> *    |             
                                                          *</p>
<p style="margin-bottom: 0in; line-height: 100%"> *  O/|             
                                                          *</p>
<p style="margin-bottom: 0in; line-height: 100%"> * /| |             
                                                          *</p>
<p style="margin-bottom: 0in; line-height: 100%"> * / \              
                                            qs_resp.F:743 *</p>
<p style="margin-bottom: 0in; line-height: 100%">
*******************************************************************************</p>
<p style="margin-bottom: 0in; line-height: 100%"><br>

</p>
<p style="margin-bottom: 0in; line-height: 100%"><br>

</p>
<p style="margin-bottom: 0in; line-height: 100%"> ===== Routine
Calling Stack ===== 
</p>
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</p>
<p style="margin-bottom: 0in; line-height: 100%">            7
build_atom_list</p>
<p style="margin-bottom: 0in; line-height: 100%">            6
init_resp</p>
<p style="margin-bottom: 0in; line-height: 100%">            5
resp_fit</p>
<p style="margin-bottom: 0in; line-height: 100%">            4
qs_scf_post_charges</p>
<p style="margin-bottom: 0in; line-height: 100%">            3
scf_post_calculation_gpw</p>
<p style="margin-bottom: 0in; line-height: 100%">            2
qs_energies</p>
<p style="margin-bottom: 0in; line-height: 100%">            1 CP2K</p>
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</p>
<p style="margin-bottom: 0in; line-height: 100%">Best regards</p>

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