<div dir="ltr">Dear CP2K users,   <o:p></o:p>I have some questions in the NEB example.(<a href="https://www.cp2k.org/exercises:2015_cecam_tutorial:neb">https://www.cp2k.org/exercises:2015_cecam_tutorial:neb</a>)It’s so hard to understand only with the Input reference.(<a href="https://manual.cp2k.org/">https://manual.cp2k.org</a>)   <o:p></o:p>   <o:p></o:p>At ./NEB/EX2/neb_GPW.inp   <o:p></o:p>   <o:p></o:p>1. line 2&MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3   <o:p></o:p>“FORCE_EVAL_ORDER {Integer} ...” : Specify the orders of the different force_eval.   <o:p></o:p>What does ‘orders’ mean? What I guess for ‘2 3’ is There are three FORCE_EVAL sections and 1st one only contains the information.The 2nd and 3rd ones act as usual ‘FORCE_EVAL’. Am I right?   <o:p></o:p>2. line 9&FORCE_EVAL / &MIXED GROUP_PARTITION 2 16   <o:p></o:p>“GROUP_PARTITION {Integer} ...” : gives the exact number of processors for each group   <o:p></o:p>Is this mean that using 2 cpu processors for the 2nd FORCE_EVAL and 16 for the 3rd one?At ./NEB/EX2/neb.inp ‘GROUP_PARTITION 1 1’ means it only use total 2 processors?   <o:p></o:p>3. line 12, 13&FORCE_EVAL / &MIXED / &GENERIC MIXING_FUNCTION E1+E2 VARIABLES E1 E2   <o:p></o:p>What does these two terms mean and how it works?Is this ‘VARIABLES’ only for energy?Does the CP2K understands that the variables as energy of 2nd and 3rd FORCE_EVAL?Which energy would be printed on the output?   <o:p></o:p>4. line 24, 27&FORCE_EVAL / &MIXED / &MAPPING &FORCE_EVAL 1 , &FORCE_EVAL 2   <o:p></o:p>Does it mean that the 2nd FORCE_EVAL would treated as ‘1’ and the 3rd one as ‘2’ ?   <o:p></o:p>5. line 33&FORCE_EVAL / &SUBSYS &COLVAR   <o:p></o:p>Does this ‘COLVAR’ make automatically its own output without PRINT options?   <o:p></o:p>6. line 72&FORCE_EVAL / &MM / &FORCEFIELD / &NONBONDED / &GENPOT atoms Cu C FUNCTION A*exp(-av*r)+B*exp(-ac*r)-C/(r^6) VARIABLES r   <o:p></o:p>“VARIABLES {Word} ... “ : Defines the variable of the functional form.   <o:p></o:p>It shows they are trying to use ‘r’ as variable but that’s all.Does CP2K understand that ‘r’ as distance between Cu and C?Only the distance should be the ‘variables’ here?   <o:p></o:p>7. line 213&MOTION / &BAND NPROC_REP 18   <o:p></o:p>Is this option useless for the serial run like ssmp?   <o:p></o:p>8. REPLICAsWhat I under stand is that they used the intermediate coordinates as replica.They already optimized geometry for starting materials and final products.How they get the optimized intermediate coordinates of the replica?   <o:p></o:p></div>