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Hi,</div>
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<br>
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<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
I'm trying to get some insights of metal ion dissolution at oxide material - water interface. As an initial attempt, I hope to selectively assign high temperature to one ion to get it "pushed" out from the surface and see how it evolves. </div>
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<br>
</div>
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Best,<br>
Dongyue</div>
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<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> cp...@googlegroups.com <...@googlegroups.com> on behalf of chris...@pnnl.gov <cj...@charter.net><br>
<b>Sent:</b> Wednesday, February 24, 2021 1:35 PM<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:14830] Re: Thermostat setup for ADIABATIC_DYNAMICS (CAFES)</font>
<div> </div>
</div>
<div>The CAFES is used if you have a system that allows one to choose "fast" and "slow" degrees of freedom.. Is this what you want?<br>
<br>
<div class="x_gmail_quote">
<div dir="auto" class="x_gmail_attr">On Monday, February 22, 2021 at 10:14:40 AM UTC-8 dl...@wisc.edu wrote:<br>
</div>
<blockquote class="x_gmail_quote" style="margin:0 0 0 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
Hi,
<div><br>
</div>
<div>If anyone could point me to or share with me any example input files of CAFES with CP2K, that will also be very helpful.</div>
<div><br>
</div>
<div>Thanks again.</div>
<div><br>
</div>
<div>Best,</div>
<div>Dongyue<br>
<br>
</div>
<div class="x_gmail_quote">
<div dir="auto" class="x_gmail_attr">On Saturday, February 20, 2021 at 1:30:16 PM UTC-5 Dongyue Liang wrote:<br>
</div>
<blockquote class="x_gmail_quote" style="margin:0 0 0 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
Dear experts,
<div><br>
</div>
<div>I'm trying to apply adiabatic dynamics (CAFES) with DFT MD at an oxide material - water interface system. Before CAFES, I have performed short (~2 ps) NVT simulation and it works fine. When I try to set up CAFES, I got the following error:</div>
<div><br>
</div>
<div>
<div> *******************************************************************************</div>
<div> * ___ *</div>
<div> * / \ *</div>
<div> * [ABORT] *</div>
<div> * \___/ CPASSERT failed *</div>
<div> * | *</div>
<div> * O/| *</div>
<div> * /| | *</div>
<div> * / \ motion/thermostat/thermostat_utils.F:507 *</div>
<div> *******************************************************************************</div>
<div><br>
</div>
<div><br>
</div>
<div> ===== Routine Calling Stack =====</div>
<div><br>
</div>
<div> 2 qs_mol_dyn_low</div>
<div> 1 CP2K</div>
</div>
<div><br>
</div>
<div>I'm attaching my input file at the end of the message. One thing to mention is that, this error message shows up even when I set the ADIABATIC_DYNAMICS/THERMOSTAT_FAST/REGION to NONE. However, a regular NVT setup with everything else identical initializes
just fine.</div>
<div> </div>
<div>I'm new to CP2K and ab initio MD. Any suggestions will be appreciated.<br>
</div>
<div><br>
</div>
<div>Best regards,</div>
<div>Dongyue</div>
<div><br>
</div>
<div>Input file:</div>
<div><br>
</div>
<div>
<div>&FORCE_EVAL</div>
<div> METHOD Quickstep</div>
<div>! STRESS_TENSOR ANALYTICAL</div>
<div> &DFT</div>
<div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div>
<div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div>
<div> &MGRID</div>
<div> COMMENSURATE</div>
<div> CUTOFF 500</div>
<div> REL_CUTOFF 40</div>
<div> NGRIDS 6</div>
<div> &END MGRID</div>
<div> &QS</div>
<div> METHOD GPW</div>
<div> EXTRAPOLATION ASPC</div>
<div> EXTRAPOLATION_ORDER 3</div>
<div> EPS_DEFAULT 1.0E-10</div>
<div> &END QS</div>
<div> &SCF</div>
<div> MAX_SCF 50</div>
<div> SCF_GUESS RESTART</div>
<div> EPS_SCF 1.0E-6</div>
<div> &OUTER_SCF</div>
<div> EPS_SCF 1.0E-6</div>
<div> MAX_SCF 500</div>
<div> &END</div>
<div> &OT</div>
<div> PRECONDITIONER FULL_SINGLE_INVERSE</div>
<div> MINIMIZER DIIS</div>
<div> &END</div>
<div> &END SCF</div>
<div> &XC</div>
<div> &XC_FUNCTIONAL PBE</div>
<div> &END XC_FUNCTIONAL</div>
<div> &VDW_POTENTIAL</div>
<div> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div>
<div> &PAIR_POTENTIAL</div>
<div> TYPE DFTD3</div>
<div> PARAMETER_FILE_NAME dftd3.dat</div>
<div> REFERENCE_FUNCTIONAL PBE</div>
<div> &END PAIR_POTENTIAL</div>
<div> &END VDW_POTENTIAL</div>
<div> &END XC</div>
<div> &END DFT</div>
<div> &SUBSYS</div>
<div> &CELL</div>
<div> ABC 9.84650676 11.3670307 42.6</div>
<div> PERIODIC XYZ</div>
<div> &END CELL</div>
</div>
<div>
<div> &TOPOLOGY</div>
<div> COORD_FILE_NAME equil.pdb</div>
<div> COORDINATE pdb</div>
<div> CONN_FILE_FORMAT psf</div>
<div> CONN_FILE_NAME solvation_mod_mass.psf</div>
<div> PARA_RES .FALSE.</div>
<div> &END TOPOLOGY</div>
<div> &KIND LIXI</div>
<div> ELEMENT Li</div>
<div> BASIS_SET DZVP-MOLOPT-SR-GTH</div>
<div> POTENTIAL GTH-PBE-q3</div>
<div> &END KIND</div>
<div> &KIND COXI</div>
<div> ELEMENT Co</div>
<div> BASIS_SET DZVP-MOLOPT-SR-GTH</div>
<div> POTENTIAL GTH-PBE-q17</div>
<div> &END KIND</div>
<div> &KIND OXI1</div>
<div> ELEMENT O</div>
<div> BASIS_SET DZVP-MOLOPT-SR-GTH</div>
<div> POTENTIAL GTH-PBE-q6</div>
<div> &END KIND</div>
<div> &KIND OXI2</div>
<div> ELEMENT O</div>
<div> BASIS_SET DZVP-MOLOPT-SR-GTH</div>
<div> POTENTIAL GTH-PBE-q6</div>
<div> &END KIND</div>
<div> &KIND OXH1</div>
<div> ELEMENT O</div>
<div> BASIS_SET DZVP-MOLOPT-SR-GTH</div>
<div> POTENTIAL GTH-PBE-q6</div>
<div> &END KIND</div>
<div> &KIND OXH2</div>
<div> ELEMENT O</div>
<div> BASIS_SET DZVP-MOLOPT-SR-GTH</div>
<div> POTENTIAL GTH-PBE-q6</div>
<div> &END KIND</div>
<div> &KIND OXT1</div>
<div> ELEMENT O</div>
<div> BASIS_SET DZVP-MOLOPT-SR-GTH</div>
<div> POTENTIAL GTH-PBE-q6</div>
<div> &END KIND</div>
<div> &KIND OXT2</div>
<div> ELEMENT O</div>
<div> BASIS_SET DZVP-MOLOPT-SR-GTH</div>
<div> POTENTIAL GTH-PBE-q6</div>
<div> &END KIND</div>
</div>
<div>
<div> &KIND HTX</div>
<div> ELEMENT H</div>
<div> BASIS_SET DZVP-MOLOPT-SR-GTH</div>
<div> POTENTIAL GTH-PBE-q1</div>
<div> MASS 2.016</div>
<div> &END KIND</div>
<div> &KIND OT</div>
<div> ELEMENT O</div>
<div> BASIS_SET DZVP-MOLOPT-SR-GTH</div>
<div> POTENTIAL GTH-PBE-q6</div>
<div> &END KIND</div>
<div> &KIND HT</div>
<div> ELEMENT H</div>
<div> MASS 2.016</div>
<div> BASIS_SET DZVP-MOLOPT-SR-GTH</div>
<div> POTENTIAL GTH-PBE-q1</div>
<div> &END KIND</div>
<div> &END SUBSYS</div>
<div>&END FORCE_EVAL</div>
<div>
<div>&MOTION</div>
<div> &MD</div>
<div> ENSEMBLE NVT_ADIABATIC !NVT</div>
<div> TIMESTEP 0.5</div>
<div> STEPS 10000</div>
<div> &ADIABATIC_DYNAMICS</div>
<div> TEMP_FAST 1200</div>
<div> TEMP_SLOW 300</div>
<div> &THERMOSTAT_FAST</div>
<div> REGION NONE !DEFINED</div>
<div> &DEFINE_REGION</div>
<div> LIST 4</div>
<div> &END DEFINE_REGION</div>
<div> &NOSE</div>
<div> LENGTH 3</div>
<div> YOSHIDA 3</div>
<div> TIMECON 100</div>
<div> MTS 2</div>
<div> &END NOSE</div>
<div> &END THERMOSTAT_FAST</div>
<div> &THERMOSTAT_SLOW</div>
<div> REGION GLOBAL !DEFINED</div>
<div> &NOSE</div>
<div> LENGTH 3</div>
<div> YOSHIDA 3</div>
<div> TIMECON 100</div>
<div> MTS 2</div>
<div> &END NOSE</div>
<div>! &DEFINE_REGION</div>
<div>! LIST 1..3</div>
<div>! LIST 5..531</div>
<div>! &END DEFINE_REGION</div>
<div> &END THERMOSTAT_SLOW</div>
<div> &END ADIABATIC_DYNAMICS</div>
<div>! TEMPERATURE 300</div>
<div>! &THERMOSTAT</div>
<div>! &NOSE</div>
<div>! LENGTH 3</div>
<div>! YOSHIDA 3</div>
<div>! TIMECON 100</div>
<div>! MTS 2</div>
<div>! &END NOSE</div>
<div>! &END THERMOSTAT</div>
<div>
<div> &PRINT</div>
<div> &ENERGY</div>
<div> &EACH</div>
<div> MD 1</div>
<div> &END</div>
<div> &END ENERGY</div>
<div> &COEFFICIENTS</div>
<div> &EACH</div>
<div> MD 1</div>
<div> &END</div>
<div> &END COEFFICIENTS</div>
<div> &TEMP_KIND</div>
<div> &EACH</div>
<div> MD 1</div>
<div> &END</div>
<div> &END TEMP_KIND</div>
<div> &PROGRAM_RUN_INFO</div>
<div> &EACH</div>
<div> MD 10</div>
<div> &END</div>
<div> &END PROGRAM_RUN_INFO</div>
<div> &END PRINT</div>
<div> &END MD</div>
<div> &PRINT</div>
<div> &VELOCITIES OFF</div>
<div> &END VELOCITIES</div>
<div> &FORCES OFF</div>
<div> &END FORCES</div>
<div> &RESTART_HISTORY OFF</div>
<div> &END RESTART_HISTORY</div>
<div> &RESTART</div>
<div> &EACH</div>
<div> MD 2</div>
<div> &END</div>
<div> &END RESTART</div>
<div> &TRAJECTORY</div>
<div> &EACH</div>
<div> MD 2</div>
<div> &END EACH</div>
<div> FORMAT DCD</div>
<div> &END</div>
<div> &END PRINT</div>
<div>&END MOTION</div>
<div>
<div><br>
</div>
<div>&GLOBAL</div>
<div> PROJECT lco_md</div>
<div> RUN_TYPE MD</div>
<div> PRINT_LEVEL LOW</div>
<div>&END GLOBAL</div>
<div><br>
</div>
<div>&EXT_RESTART</div>
<div> RESTART_FILE_NAME lco_md-1.restart</div>
<div> RESTART_DEFAULT F</div>
<div> RESTART_POS T</div>
<div> RESTART_VEL T</div>
<div> RESTART_CELL T</div>
<div> RESTART_CORE_POS T</div>
<div> RESTART_CORE_VELOCITY T</div>
<div>&END EXT_RESTART</div>
</div>
</div>
</div>
</div>
<div><br>
</div>
</blockquote>
</div>
</blockquote>
</div>
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