Dear users of CP2K, I am attempting to run OPES Metadynamics in CP2K, using PLUMED as an external driver. I am encountering two problems with my setup: 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 cv1: DISTANCE ATOMS=4,13 cv2: DISTANCE ATOMS=1,16 opes: OPES_METAD_EXPLORE ARG=cv1,cv2 PACE=20 BARRIER=50 TEMP=300 uwall: UPPER_WALLS ARG=cv1,cv2 AT=3.0,3.0 KAPPA=40,40 PRINT STRIDE=20 FILE=COLVAR ARG=* </div><div>=======================================</div>When I omit the temperature specification in my PLUMED input file, I receive the following error message: <div> </div><div>PLUMED: ################################################################################ PLUMED: PLUMED: PLUMED: +++ PLUMED error PLUMED: +++ at OPESmetad.cpp:379, function PLMD::opes::OPESmetad<mode>::OPESmetad(const PLMD::ActionOptions&) [with mode = PLMD::opes::exploration] PLUMED: +++ assertion failed: kbt_>0 PLUMED: +++ message follows +++ PLUMED: your MD engine does not pass the temperature to plumed, you must specify it using TEMP PLUMED: PLUMED: ################################################################################ </div><div> </div><div>Issue with COLVAR file generation: 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. </div><div> </div><div>below is my cp2k input file</div><div>================= &GLOBAL PROJECT aimtd RUN_TYPE MD PRINT_LEVEL MEDIUM &END GLOBAL !&EXT_RESTART !RESTART_FILE_NAME aimd-nvt-1.restart !&END &MOTION &GEO_OPT OPTIMIZER LBFGS MAX_ITER 100 MAX_FORCE 1.0E-03 RMS_DR 1.0E-03 RMS_FORCE 1.0E-03 MAX_DR 1.0E-03 &LBFGS &END &END &MD ENSEMBLE NVT TEMPERATURE 300 TIMESTEP 0.5 STEPS 10000 &THERMOSTAT TYPE CSVR &CSVR TIMECON 1 &END CSVR &END THERMOSTAT &END MD &PRINT &TRAJECTORY ADD_LAST NUMERIC FORMAT PDB &EACH MD 1 &END EACH &END TRAJECTORY &RESTART ADD_LAST NUMERIC &EACH MD 1 &END EACH &END RESTART &RESTART_HISTORY ON &END &FORCES FILENAME forces_nvt &EACH MD 1 &END EACH &END FORCES &STRESS FILENAME stress_nvt &EACH MD 1 &END EACH &END STRESS &END PRINT &FREE_ENERGY &METADYN USE_PLUMED .TRUE. PLUMED_INPUT_FILE metad_plumed.dat &END METADYN &END FREE_ENERGY &END MOTION &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &QS EPS_DEFAULT 1.0E-07 &END QS &MGRID CUTOFF 400 NGRIDS 4 REL_CUTOFF 70 &END MGRID &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-07 MAX_SCF 20 &OT ON MINIMIZER DIIS PRECONDITIONER FULL_ALL &END OT &OUTER_SCF MAX_SCF 100 &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL &MGGA_XC_B97M_V &END MGGA_XC_B97M_V &END XC_FUNCTIONAL &VDW_POTENTIAL &NON_LOCAL TYPE RVV10 &END NON_LOCAL &END VDW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 11.76 11.76 11.76 &END CELL &TOPOLOGY COORD_FILE_NAME new_sys.xyz COORD_FILE_FORMAT XYZ &END TOPOLOGY &KIND C ELEMENT C BASIS_SET TZV2P-GTH-q4 POTENTIAL GTH-BLYP-q4 &END KIND &KIND H ELEMENT H BASIS_SET TZV2P-GTH-q1 POTENTIAL GTH-BLYP-q1 &END KIND &KIND O ELEMENT O BASIS_SET TZV2P-GTH-q6 POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &END FORCE_EVAL ========================== How to solve these two errors? Regards</div><div>Anmol </div></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b50a0455-b370-4315-946b-db9919c19c8dn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/b50a0455-b370-4315-946b-db9919c19c8dn%40googlegroups.com</a>.