<div dir="ltr"><div>Hello, anybody home?</div><div> </div><div>Is there nobody to explain the keywords of the inputs? 2017년 6월 29일 목요일 오후 3시 4분 37초 UTC+9, Chris K. Lee 님의 말:</div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;"><div dir="ltr">Dear CP2K users, I have some questions in the NEB example.(<a onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_cecam_tutorial%3Aneb\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFQF3OZcESYjZDkqfM-5WdTW0U2Pw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_cecam_tutorial%3Aneb\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFQF3OZcESYjZDkqfM-5WdTW0U2Pw';return true;" href="https://www.cp2k.org/exercises:2015_cecam_tutorial:neb" target="_blank" rel="nofollow">https://www.cp2k.org/exercises:2015_cecam_tutorial:neb</a>)It’s so hard to understand only with the Input reference.(<a onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGQMudCiNhSvGr5ysmyuZ-W15xMZA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGQMudCiNhSvGr5ysmyuZ-W15xMZA';return true;" href="https://manual.cp2k.org/" target="_blank" rel="nofollow">https://manual.cp2k.org</a>) At ./NEB/EX2/neb_GPW.inp 1. line 2&MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 “FORCE_EVAL_ORDER {Integer} ...” : Specify the orders of the different force_eval. 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? 2. line 9&FORCE_EVAL / &MIXED GROUP_PARTITION 2 16 “GROUP_PARTITION {Integer} ...” : gives the exact number of processors for each group 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? 3. line 12, 13&FORCE_EVAL / &MIXED / &GENERIC MIXING_FUNCTION E1+E2 VARIABLES E1 E2 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? 4. line 24, 27&FORCE_EVAL / &MIXED / &MAPPING &FORCE_EVAL 1 , &FORCE_EVAL 2 Does it mean that the 2nd FORCE_EVAL would treated as ‘1’ and the 3rd one as ‘2’ ? 5. line 33&FORCE_EVAL / &SUBSYS &COLVAR Does this ‘COLVAR’ make automatically its own output without PRINT options? 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 “VARIABLES {Word} ... “ : Defines the variable of the functional form. 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? 7. line 213&MOTION / &BAND NPROC_REP 18 Is this option useless for the serial run like ssmp? 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? </div></blockquote></div>