Hi,<div> </div><div>I am facing the same problem in CP2K 8.2. I have the prmtop file present in that same folder:</div><div> ******************************************************************************* </div><div> * ___ * * / \ * * [ABORT] * * \___/ Force field file missing * * | * * O/| * * /| | * * / \ force_fields.F:146 * ******************************************************************************* ===== Routine Calling Stack ===== 4 force_field_control 3 fist_init 2 qmmm_env_create 1 CP2K </div><div> </div><div>Here is my input MM section:</div><div> </div><div>&MM ! Parameters to run a MM calculation &FORCEFIELD ! Set up a force_field for the classical calculations PARMTYPE AMBER ! Kind of torsion potential PARM_FILE_NAME topol_LJ.prmtop ! Filename that contains the parameters of the FF &SPLINE ! Parameters to set up the splines used in the nonboned interactions EMAX_SPLINE 1.0E8 ! Maximum value of the potential up to which splines will be constructed RCUT_NB [angstrom] 10 ! Cutoff radius for nonbonded interactions &END SPLINE &END FORCEFIELD &POISSON &EWALD ! Ewald parameters controlling electrostatic EWALD_TYPE PME ! Type of ewald ALPHA .40 ! Alpha parameter associated with Ewald (EWALD|PME|SPME) ! GMAX 80 ! Number of grid points (SPME and EWALD) &END EWALD &END POISSON &END MM </div><div> </div><div>Thank you in advance!</div><div> </div><div>Pedro</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">A quinta-feira, 17 de junho de 2010 à(s) 07:38:39 UTC+1, Ilyas Khaliullin escreveu: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">I will. Thanks again! Ilyas. On 16 июн, 17:08, Teodoro Laino <<a href data-email-masked rel="nofollow">teodoro.la...@gmail.com</a>> wrote: > Your input is wrong - check CAREFULLY the indexes of the QM atoms and > the MM ones. > > Teo > > --------------------------------------------- > Teodoro Laino > Zurich Switzerland > > Contact info: > Tel.: <a href="http://www.jajah.com/Teo" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=pt-PT&q=http://www.jajah.com/Teo&source=gmail&ust=1650481656428000&usg=AOvVaw3a6wfNiQht7EJMLMBgePaX">http://www.jajah.com/Teo</a> > E-mail: <a href data-email-masked rel="nofollow">teod...@laino.eu</a> > <a href data-email-masked rel="nofollow">teodoro.la...@gmail.com</a> > --------------------------------------------- > > On 16 Jun 2010, at 14:41, Ilyas Khaliullin <<a href data-email-masked rel="nofollow">khali...@gmail.com</a>> wrote: > > > > > Hi! > > Thank you! > > Now with CVS version 2.1.283 pure MM calculation seems to work fine, > > but QMMM attempts crush with > > * > > *** 12:48:28 ERRORL2 in qmmm_init:setup_qm_atom_list processor > > 0 *** > > *** err=-300 condition FAILED at line > > 882 *** > > * > > I'm using the same input I uploaded here. > > > Regards, > > Ilyas. > > > On 15 июн, 23:35, Laino Teodoro <<a href data-email-masked rel="nofollow">teodoro.la...@gmail.com</a>> wrote: > >> Hi, > > >> thanks for reporting this issue. The bug fix is now available in the > >> CVS. > >> Best Regards, > >> Teo > > >> On 11 Jun 2010, at 14:58, Ilyas Khaliullin wrote: > > >>> Seems like next doesn't work for me: > > >>> &MM > >>> &FORCEFIELD > >>> PARMTYPE AMBER > >>> PARM_FILE_NAME ahx.prmtop > >>> &END FORCEFIELD > >>> &POISSON > >>> &EWALD > >>> EWALD_TYPE SPME > >>> GMAX 50 50 50 > >>> &END EWALD > >>> &END POISSON > >>> &END MM > >>> &SUBSYS > >>> &CELL > >>> ABC 60.0 60.0 60.0 > >>> &END CELL > >>> &TOPOLOGY > >>> CONN_FILE_FORMAT AMBER > >>> CONN_FILE_NAME ahx.prmtop > >>> COORD_FILE_FORMAT PDB > >>> COORD_FILE_NAME ahx.conv.pdb > >>> &END TOPOLOGY > >>> &END SUBSYS > > >>> CP2K hangs after printing some CELL related information. > >>> I've uploaded my input, structure and prmtop files here as > >>><a href="http://groups.google.com/group/cp2k/web/AHX.tgz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=pt-PT&q=http://groups.google.com/group/cp2k/web/AHX.tgz&source=gmail&ust=1650481656428000&usg=AOvVaw3uylhpX5K2fNFj-Z3gDF9_">http://groups.google.com/group/cp2k/web/AHX.tgz</a> > >>> Could anyone, please, look through them and give me some advices? > > >>> On 11 июн, 14:54, Teodoro Laino <<a href data-email-masked rel="nofollow">teodoro.la...@gmail.com</a>> wrote: > >>>> CP2K reads natively AMBER top files (both for FF and conn). > >>>> Seehttp://<a href="http://cp2k.berlios.de/manualforfurtherinfo" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=pt-PT&q=http://cp2k.berlios.de/manualforfurtherinfo&source=gmail&ust=1650481656428000&usg=AOvVaw09Uq3e5wvSdlZPgxi3xbUx">cp2k.berlios.de/manualforfurtherinfo</a>. > >>>> Regards, > >>>> Teo > > >>>> Ilyas Khaliullin wrote: > >>>>> Dear colleagues! > >>>>> I'm new to cp2k and planning to do some QM/MM calculations with > >>>>> it. > >>>>> So i started with a simple geometry optimization of a small > >>>>> protein of > >>>>> interest and created prmtop file for it with AmberTools 1.3. &QMMM > >>>>> input section has been created by gen-cp2k-qmmm.py script I found > >>>>> here > >>>>> (many thanks to the author!). > >>>>> But all my calculation attempts failed with "Missing critical > >>>>> ForceField parameters!" error. > >>>>> I think that is due to somehow mistaken connectivity generation > >>>>> which > >>>>> builds extra bonds and/or angles. > >>>>> So the question is: is it possible for cp2k to take connectivity > >>>>> information directly from AMBER prmtop or, if it's not, how can I > >>>>> convert prmtop to psf-file to specify connectivity explicitly? > > >>>>> Thanks in advance, > >>>>> Ilyas. > > >>> -- > >>> You received this message because you are subscribed to the Google > >>> Groups "cp2k" group. > >>> To post to this group, send email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. > >>> To unsubscribe from this group, send email to cp2k > >>> +<a href data-email-masked rel="nofollow">unsub...@googlegroups.com</a>. > >>> For more options, visit this group athttp://<a href="http://groups.google.com/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=pt-PT&q=http://groups.google.com/&source=gmail&ust=1650481656428000&usg=AOvVaw2VOWaqKQWCFd06kjKqzdMo">groups.google.com/</a> > >>> group/cp2k?hl=en. > > > -- > > You received this message because you are subscribed to the Google > > Groups "cp2k" group. > > To post to this group, send email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. > > To unsubscribe from this group, send email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a> > > . > > For more options, visit this group athttp://<a href="http://groups.google.com/group/cp2k?hl=en" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=pt-PT&q=http://groups.google.com/group/cp2k?hl%3Den&source=gmail&ust=1650481656428000&usg=AOvVaw3LC3ErVPygWG9QUW0nMsJt">groups.google.com/group/cp2k?hl=en</a> > > .</blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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