<div dir="ltr">Hi Ivan<div>Thanks for your suggestion. It's working fine now.</div><div>Regards</div><div>Anmol<br> </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jun 12, 2023 at 12:12 PM Ivan Gladich <<a href="mailto:igladich.gmx@gmail.com">igladich.gmx@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<div>This is more a question for the PLUMED forum...</div><div>however, </div><div>1) add TEMP keyword as you did</div><div>2) just add at the beginning of your plumed.dat the following</div><div>FLUSH STRIDE=1</div><div>The default in plumed is 10000 steps (if I recall well)</div><div><br></div><div>Hope it helps</div><div><br></div><div>Ivan</div><div><br></div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, June 11, 2023 at 8:41:49 PM UTC+3 Anmol wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear users of CP2K,<br><br>I am attempting to run OPES Metadynamics in CP2K, using PLUMED as an external driver. I am encountering two problems with my setup:<br><br>Issue with temperature specification in PLUMED input file:<div><div>===================================</div><div>plumed_inupt_file</div><div>UNITS LENGTH=A ENERGY=kcal/mol TIME=fs<br>cv1: DISTANCE ATOMS=4,13<br>cv2: DISTANCE ATOMS=1,16<br>opes: OPES_METAD_EXPLORE ARG=cv1,cv2 PACE=20 BARRIER=50 <b style="background-color:red">TEMP=300</b><br>uwall: UPPER_WALLS ARG=cv1,cv2 AT=3.0,3.0 KAPPA=40,40<br>PRINT STRIDE=20 FILE=COLVAR ARG=*<br></div><div>=======================================</div>When I omit the temperature specification in my PLUMED input file, I receive the following error message:<br><div><br></div><div>PLUMED: ################################################################################<br>PLUMED: <br>PLUMED: <br>PLUMED: +++ PLUMED error<br>PLUMED: +++ at OPESmetad.cpp:379, function PLMD::opes::OPESmetad<mode>::OPESmetad(const PLMD::ActionOptions&) [with mode = PLMD::opes::exploration]<br>PLUMED: +++ assertion failed: kbt_>0<br>PLUMED: +++ message follows +++<br>PLUMED: your MD engine does not pass the temperature to plumed, you must specify it using TEMP<br>PLUMED: <br>PLUMED: ################################################################################<br></div><div><br></div><div>Issue with COLVAR file generation:<br>Interestingly, when I include the TEMP keyword in the PLUMED input file, the program runs without any errors, but it still doesn't write anything to the COLVAR file.<br></div><div><br></div><div>below is my cp2k input file</div><div>=================<br>&GLOBAL<br> PROJECT aimtd<br> RUN_TYPE MD<br> PRINT_LEVEL MEDIUM<br>&END GLOBAL<br><br>!&EXT_RESTART<br> !RESTART_FILE_NAME aimd-nvt-1.restart<br>!&END<br><br>&MOTION<br>&GEO_OPT<br> OPTIMIZER LBFGS<br> MAX_ITER 100<br> MAX_FORCE 1.0E-03<br> RMS_DR 1.0E-03<br> RMS_FORCE 1.0E-03<br> MAX_DR 1.0E-03<br> &LBFGS<br> &END<br> &END<br><br> &MD<br> ENSEMBLE NVT<br> TEMPERATURE 300<br> TIMESTEP 0.5<br> STEPS 10000<br>&THERMOSTAT<br>TYPE CSVR<br>&CSVR<br>TIMECON 1<br>&END CSVR<br>&END THERMOSTAT<br> &END MD<br><br> &PRINT<br> &TRAJECTORY<br> ADD_LAST NUMERIC<br> FORMAT PDB<br> &EACH<br> MD 1<br> &END EACH<br> &END TRAJECTORY<br> <br> &RESTART<br> ADD_LAST NUMERIC<br> &EACH<br> MD 1<br> &END EACH<br> &END RESTART<br> &RESTART_HISTORY ON<br> &END<br><br> &FORCES<br> FILENAME forces_nvt<br> &EACH<br> MD 1<br> &END EACH<br> &END FORCES<br><br> &STRESS<br> FILENAME stress_nvt<br> &EACH<br> MD 1<br> &END EACH<br> &END STRESS<br> <br> &END PRINT<br><br>&FREE_ENERGY<br>&METADYN<br> USE_PLUMED .TRUE.<br> PLUMED_INPUT_FILE metad_plumed.dat<br>&END METADYN<br>&END FREE_ENERGY<br><br>&END MOTION<br><br>&FORCE_EVAL<br> METHOD Quickstep<br> &DFT<br> BASIS_SET_FILE_NAME GTH_BASIS_SET<br> POTENTIAL_FILE_NAME POTENTIAL<br> &QS<br> EPS_DEFAULT 1.0E-07<br> &END QS<br> &MGRID<br> CUTOFF 400<br> NGRIDS 4<br> REL_CUTOFF 70<br> &END MGRID<br><br> &SCF<br><span style="white-space:pre-wrap"> </span>SCF_GUESS ATOMIC<br> <span style="white-space:pre-wrap"> </span>EPS_SCF 1.0E-07<br> <span style="white-space:pre-wrap"> </span>MAX_SCF 20<br> <span style="white-space:pre-wrap"> </span>&OT ON<br> <span style="white-space:pre-wrap"> </span>MINIMIZER DIIS<br> <span style="white-space:pre-wrap"> </span>PRECONDITIONER FULL_ALL<br> <span style="white-space:pre-wrap"> </span>&END OT<br> <span style="white-space:pre-wrap"> </span>&OUTER_SCF<br> <span style="white-space:pre-wrap"> </span>MAX_SCF 100<br> <span style="white-space:pre-wrap"> </span>&END OUTER_SCF<br> &END SCF<br><br> &XC<br> &XC_FUNCTIONAL<br><span style="white-space:pre-wrap"> </span>&MGGA_XC_B97M_V<br><span style="white-space:pre-wrap"> </span>&END MGGA_XC_B97M_V<br> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> &NON_LOCAL<br> TYPE RVV10<br> &END NON_LOCAL<br> &END VDW_POTENTIAL<br> &END XC<br><br> &END DFT<br><br> &SUBSYS<br> &CELL<br> ABC 11.76 11.76 11.76<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_NAME <a href="http://new_sys.xyz" rel="nofollow" target="_blank">new_sys.xyz</a><br> COORD_FILE_FORMAT XYZ<br> &END TOPOLOGY<br> &KIND C<br> ELEMENT C<br> BASIS_SET TZV2P-GTH-q4<br> POTENTIAL GTH-BLYP-q4<br> &END KIND<br> &KIND H<br> ELEMENT H<br> BASIS_SET TZV2P-GTH-q1<br> POTENTIAL GTH-BLYP-q1<br> &END KIND<br> &KIND O<br> ELEMENT O<br> BASIS_SET TZV2P-GTH-q6<br> POTENTIAL GTH-BLYP-q6<br> &END KIND<br><br> &END SUBSYS<br>&END FORCE_EVAL<br>==========================<br><br>How to solve these two errors?<br><br>Regards</div><div>Anmol </div></div></blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a 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