<div dir="ltr"><div>Dear cp2k community,</div><div><br></div>We're trying to do a RUN_TYPE CELL_OPT calculation with a MIXING_TYPE GENMIX calculation. We're using the latest svn version 14141. No matter what we pick for the methods to be mixed, we get a crash with the following error message<div>
<div><br></div><div>
<p class=""> ***********************************************************************</p><p class=""> *** 11:25:25 ERRORL2 in gopt_f77_methods:cp_eval_at processor 0 :: ***</p><p class=""> *** err=-300 condition FAILED at line 205 ***</p>
<p class=""> ***********************************************************************</p><p class=""><br></p><p class=""><br></p><p class=""> ===== Routine Calling Stack ===== </p><p class=""><br></p><p class=""> 4 cp_eval_at</p>
<p class=""> 3 geoopt_bfgs</p><p class=""> 2 cp_cell_opt</p><p class=""> 1 CP2K</p><p class=""> CP2K| condition FAILED at line 205</p><p class="">
</p><p class=""> CP2K| Abnormal program termination, stopped by process number 0</p><p class="">I've looked at that file, and it's a CPPrecondition on elements of any(virial_avg%pv_total /= 0). I don't really understand what the purpose of that check is, and I also don't really understand where or how the elements of virial_avg%pv_total are supposed to be set. The underlying calculations set the virial OK, as shown by a similar calculation that doesn't use a MIXED FORCE_ENV. Here's an input file that shows the problem (mixing a fast calculation with itself just to show the issue, obviously those are not the methods we're really trying to mix). Changing to other MIXING_TYPEs like LINEAR_COMBINATION seems to crash the same way. We'd appreciate any help with fixing this bug.</p>
<p class=""> thanks,</p><p class=""> Noam</p><p class=""><br></p><p class="">####### start CELL_OPT+GENMIX bug input file</p><p class=""> &GLOBAL</p><p class=""> PROJECT MIXED</p><p class=""> RUN_TYPE CELL_OPT</p>
<p class=""> PRINT_LEVEL LOW</p><p class=""> &END GLOBAL</p><p class=""><br></p><p class=""> &MOTION</p><p class=""> &CELL_OPT</p><p class=""> EXTERNAL_PRESSURE 0.0</p><p class=""> PRESSURE_TOLERANCE 10.0</p>
<p class=""> MAX_FORCE 4.5E-05</p><p class=""> RMS_FORCE 3.0E-05</p><p class=""> &END CELL_OPT</p><p class=""> &END MOTION</p><p class=""><br></p><p class=""> &MULTIPLE_FORCE_EVALS</p><p class=""> FORCE_EVAL_ORDER 2 3</p>
<p class=""> &END MULTIPLE_FORCE_EVALS</p><p class=""><br></p><p class=""> &FORCE_EVAL</p><p class=""> METHOD MIXED</p><p class=""> STRESS_TENSOR ANALYTICAL</p><p class=""> &MIXED</p><p class=""> MIXING_TYPE GENMIX</p>
<p class=""> &GENERIC</p><p class=""> MIXING_FUNCTION X+Y</p><p class=""> VARIABLES X Y</p><p class=""> &END GENERIC</p><p class=""> NGROUPS 1</p><p class=""> &END MIXED</p><p class="">
&SUBSYS</p><p class=""> &CELL</p><p class=""> A 6.2323 0. 0.</p><p class=""> B 0.00871799 6.24379 0.</p><p class=""> C 0.0010106 -0.006065 5.7903</p><p class=""> &END CELL</p>
<p class=""> &COORD</p><p class="">O 1.71632 1.56882 1.42731</p><p class="">O 4.5257 4.66891 4.36299</p><p class="">O 1.47037 3.24364 3.58593</p><p class="">O 4.77165 2.99409 2.20437</p><p class="">O 1.55093 6.03211 3.59346</p>
<p class="">O 4.6911 0.205617 2.19684</p><p class="">O 5.99221 1.48946 5.06651</p><p class="">O 0.249817 4.74827 0.723787</p><p class="">O 3.27767 1.69008 4.88006</p><p class="">O 2.96436 4.54765 0.910235</p><p class="">H 2.81119 1.63015 0.0995931</p>
<p class="">H 3.43084 4.60758 5.6907</p><p class="">H 0.176288 1.72014 0.0266354</p><p class="">H 6.06574 4.51759 5.76366</p><p class="">H 1.63379 2.1787 2.15862</p><p class="">H 4.60824 4.05903 3.63167</p><p class="">H 1.46534 0.737229 1.94438</p>
<p class="">H 4.77669 5.5005 3.84592</p><p class="">H 1.77901 4.21756 3.69653</p><p class="">H 4.46302 2.02017 2.09377</p><p class="">H 4.23112 1.59804 5.12152</p><p class="">H 2.0109 4.63969 0.668779</p><p class="">H 2.29755 2.84226 4.09548</p>
<p class="">H 3.94448 3.39547 1.69482</p><p class="">H 2.41021 0.0795554 3.92524</p><p class="">H 3.83182 6.15817 1.86505</p><p class="">H 0.881719 0.272973 4.05842</p><p class="">H 5.36031 5.96476 1.73188</p><p class="">
H 0.274249 2.14262 4.40757</p><p class="">H 5.96778 4.0951 1.38272</p><p class=""> &END COORD</p><p class=""> &KIND H</p><p class=""> BASIS_SET DZVP-MOLOPT-SR-GTH-q1</p><p class=""> POTENTIAL GTH-BLYP-q1</p>
<p class=""> &END KIND</p><p class=""> &KIND O</p><p class=""> BASIS_SET DZVP-MOLOPT-SR-GTH-q6</p><p class=""> POTENTIAL GTH-BLYP-q6</p><p class=""> &END KIND</p><p class=""> &END SUBSYS</p>
<p class=""> &END FORCE_EVAL</p><p class=""><br></p><p class=""> &FORCE_EVAL</p><p class=""> METHOD Fist</p><p class=""> &MM</p><p class=""> &FORCEFIELD</p><p class=""> &CHARGE</p><p class="">
ATOM O</p><p class=""> CHARGE -0.8476</p><p class=""> &END CHARGE</p><p class=""> &CHARGE</p><p class=""> ATOM H</p><p class=""> CHARGE 0.4238</p><p class=""> &END CHARGE</p>
<p class=""> &NONBONDED</p><p class=""> &LENNARD-JONES</p><p class=""> atoms O O</p><p class=""> EPSILON 78.198</p><p class=""> SIGMA 3.166</p><p class=""> RCUT 11.4</p>
<p class=""> &END LENNARD-JONES</p><p class=""> &LENNARD-JONES</p><p class=""> atoms O H</p><p class=""> EPSILON 0.0</p><p class=""> SIGMA 3.6705</p><p class=""> RCUT 11.4</p>
<p class=""> &END LENNARD-JONES</p><p class=""> &LENNARD-JONES</p><p class=""> atoms H H</p><p class=""> EPSILON 0.0</p><p class=""> SIGMA 3.30523</p><p class=""> RCUT 11.4</p>
<p class=""> &END LENNARD-JONES</p><p class=""> &END NONBONDED</p><p class=""> &END FORCEFIELD</p><p class=""> &POISSON</p><p class=""> &EWALD</p><p class=""> EWALD_TYPE none</p>
<p class=""> &END EWALD</p><p class=""> &END POISSON</p><p class=""> &END MM</p><p class=""> &END FORCE_EVAL</p><p class=""><br></p><p class=""> &FORCE_EVAL</p><p class=""> METHOD Fist</p>
<p class=""> &MM</p><p class=""> &FORCEFIELD</p><p class=""> &CHARGE</p><p class=""> ATOM O</p><p class=""> CHARGE -0.8476</p><p class=""> &END CHARGE</p><p class=""> &CHARGE</p>
<p class=""> ATOM H</p><p class=""> CHARGE 0.4238</p><p class=""> &END CHARGE</p><p class=""> &NONBONDED</p><p class=""> &LENNARD-JONES</p><p class=""> atoms O O</p><p class="">
EPSILON 78.198</p><p class=""> SIGMA 3.166</p><p class=""> RCUT 11.4</p><p class=""> &END LENNARD-JONES</p><p class=""> &LENNARD-JONES</p><p class=""> atoms O H</p>
<p class=""> EPSILON 0.0</p><p class=""> SIGMA 3.6705</p><p class=""> RCUT 11.4</p><p class=""> &END LENNARD-JONES</p><p class=""> &LENNARD-JONES</p><p class=""> atoms H H</p>
<p class=""> EPSILON 0.0</p><p class=""> SIGMA 3.30523</p><p class=""> RCUT 11.4</p><p class=""> &END LENNARD-JONES</p><p class=""> &END NONBONDED</p><p class=""> &END FORCEFIELD</p>
<p class=""> &POISSON</p><p class=""> &EWALD</p><p class=""> EWALD_TYPE none</p><p class=""> &END EWALD</p><p class=""> &END POISSON</p><p class=""> &END MM</p><p class="">
</p><p class=""> &END FORCE_EVAL</p><p class=""><br></p><p class="">#### end input file</p></div></div></div>