<div dir="ltr"><span style="font-family:arial,sans-serif;font-size:13px">Dear All,</span><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">When I tested a MD job of a single H2O molecule with VDW_POTENTIAL, I got an error information as "ERRORL2 in qs_dispersion_pairpot:qs_scaling_dftd3 processor 0 err=-300 condition FAILED at line 374" at the starting stage of the calculation. However, when I used a similar input file for the methanol molecule calculation, there is no problem. The problem occurs for both versions of 2.3.43 (Development Version) and 2.2.426 (Release Version).</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">The input file for the single H2O molecule is as follows:</div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"><div>&GLOBAL</div><div> PROJECT H2O</div><div> RUN_TYPE MD</div><div> PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div>
<div> &DFT</div><div> BASIS_SET_FILE_NAME /home/jjyang/cp2k/data/BASIS_SET</div><div> POTENTIAL_FILE_NAME /home/jjyang/cp2k/data/POTENTIAL</div><div> &MGRID</div><div> CUTOFF 280</div><div> REL_CUTOFF 40</div>
<div> NGRIDS 5</div><div> &END</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> MAX_SCF 200</div><div> &OT</div><div> MINIMIZER DIIS</div><div> PRECONDITIONER FULL_SINGLE_INVERSE</div><div>
&END</div><div> &PRINT</div><div> &RESTART</div><div> &EACH</div><div> MD 0</div><div> &END</div><div> &END</div><div> &END</div><div> &END</div><div> &LOCALIZE</div>
<div> METHOD CRAZY</div><div> MAX_ITER 2000</div><div> &END</div><div> &PRINT</div><div> &LOCALIZATION</div><div> &WANNIER_CENTERS</div><div> IONS+CENTERS</div><div> COMMON_ITERATION_LEVELS 5</div>
<div> FILENAME =h2o_wannier.xyz</div><div> &END</div><div> &END</div><div> &END</div></div><div style="font-family:arial,sans-serif;font-size:13px"><div> &XC</div><div> &XC_FUNCTIONAL PADE</div>
<div> &END</div><div> &XC_GRID</div><div> XC_DERIV NN10_SMOOTH</div><div> XC_SMOOTH_RHO NN10</div><div> &END</div><div> &VDW_POTENTIAL</div><div> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div>
<div> &PAIR_POTENTIAL</div><div> TYPE DFTD3</div><div> PARAMETER_FILE_NAME /home/jjyang/cp2k/data/dftd3.dat</div><div> REFERENCE_FUNCTIONAL PADE</div><div> &END</div><div> &END</div><div> &END</div>
<div> &END</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> ABC 10.0 10.0 10.0</div><div> &END</div><div> &COORD</div><div> O 0.000000 0.000000 -0.065587</div><div> H 0.000000 -0.757136 0.520545</div>
<div> H 0.000000 0.757136 0.520545</div><div> &END</div><div> &KIND H</div><div> BASIS_SET SZV-GTH-PADE</div><div> POTENTIAL GTH-PADE-q1</div><div> &END</div><div> &KIND O</div><div> BASIS_SET SZV-GTH-PADE</div>
<div> POTENTIAL GTH-PADE-q6</div><div> &END</div><div> &END</div><div>&END</div><div><br></div><div>&MOTION</div><div> &MD</div><div> ENSEMBLE NVT</div></div><div style="font-family:arial,sans-serif;font-size:13px">
<div> STEPS 10000</div><div> TIMESTEP 0.5</div><div> &THERMOSTAT</div><div> TYPE NOSE</div><div> &NOSE</div><div> TIMECON 100</div><div> &END</div><div> &END</div><div> TEMPERATURE 300</div><div>
&END</div><div> &PRINT</div><div> &RESTART</div><div> &EACH</div><div> MD 2000</div><div> &END</div><div> &END</div><div> &END</div><div>&END</div></div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px">---------------------------------------------------</div><div style="font-family:arial,sans-serif;font-size:13px">The error information displayed in the near beginning of the output is as follows:</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">......</div><div style="font-family:arial,sans-serif;font-size:13px"><div> GENERATE| Number of Impropers generated: 0</div>
<div> GENERATE| Number of 1-4 interactions generated: 0</div><div><br></div><div> *******************************************************************************</div><div> *******************************************************************************</div>
<div> ** **</div><div> ** ##### ## ## **</div><div> ** ## ## ## ## ## **</div>
<div> ** ## ## ## ###### **</div><div> ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **</div><div> ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **</div>
<div> ** ## ## ## ## ## ## ## #### ### ## ###### ###### **</div><div> ** ## ### ## ## ## ## ## ## ## ## ## ## **</div><div> ** ####### ##### ## ##### ## ## #### ## ##### ## **</div>
<div> ** ## ## **</div><div> ** **</div><div> ** ... make the atoms dance **</div>
<div> ** **</div><div> ** Copyright (C) by CP2K Developers Group (2000 - 2011) **</div><div> ** **</div>
<div> *******************************************************************************</div><div><br></div><div> ****************************************************************************</div><div> *** 17:02:06 ERRORL2 in qs_dispersion_pairpot:qs_scaling_dftd3 processor ***</div>
<div> *** 0 err=-300 condition FAILED at line 374 ***</div><div> ****************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div>
<div><br></div><div> 3 qs_init_subsys</div><div> 2 quickstep_create_force_env</div><div> 1 CP2K</div><div> CP2K| condition FAILED at line 374</div><div> CP2K| Abnormal program termination, stopped by process number 0</div>
<div> CP2K| condition FAILED at line 374</div><div> CP2K| condition FAILED at line 374</div><div> CP2K| Abnormal program termination, stopped by process number 9</div><div> CP2K| Abnormal program termination, stopped by process number 12</div>
</div><div style="font-family:arial,sans-serif;font-size:13px">...</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">------------------------------</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">I have no idea how to fix it. Any suggestion would be appreciated!</div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px">Jianjun</div></div>