Dear Matt, I am trying to establish MC-QS-NPT calculations. I tested MC_QS.inp and GEMC_Npt_box1.inp in cp2k/test/MC, with the latest cp2k version. It works well. And then I make two kinds of modifications, type A and B. Both have error. Type A: I used the MC_QS.inp file as model file I only changed the "ENSEMBLE traditional" into "ENSEMBLE GEMC_NPT", and did nothing else. The error is ''' ******************************************** *** ERROR in open_file (MODULE cp_files) *** ******************************************** *** The specified OLD file <> cannot be opened. It does not exist. *** *** Program stopped at line number 375 of MODULE cp_files *** ===== Routine Calling Stack ===== 2 create_cp2k_input_reading 1 CP2K CP2K| Abnormal program termination, stopped by process number 0 ''' The modified input file is: ''' Type B: I used the MC_QS.inp and GEMC_Npt_box1.inp file as model files. I past the motion section of MC_QS.inp by the motion section of GEMC_Npt_box1.inp The error is: ''' Number of molecule types 2 &MOLECULE sections found 1 ******************************************************* *** ERROR in mc_input_file_create (MODULE mc_types) *** ******************************************************* *** Did not find MOLECULE sections for every molecule in the simulation *** *** (make sure both input files have all types) *** *** Program stopped at line number 1030 of MODULE mc_types *** ===== Routine Calling Stack ===== 1 CP2K CP2K| Abnormal program termination, stopped by process number 0 ''' I pasted error and modified input files as appendex bellow. Could you help me out? Thank you very much. WANG Riping 2012.9.14 Appendix The modified input file for Type A. ''' &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME ../../QS/BASIS_SET POTENTIAL_FILE_NAME ../../QS/POTENTIAL &MGRID CUTOFF 100 &END MGRID &QS EXTRAPOLATION USE_PREV_WF &END QS &SCF SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 XC_SMOOTH_RHO NONE &END XC_GRID &END XC &END DFT &SUBSYS &CELL ABC 5.04977 5.04977 5.04977 &CELL_REF ABC 4.04977 4.04977 4.04977 &END CELL_REF &END CELL &COORD O 2.8618391587 1.1262212638 0.8067716497 H 3.7885812039 1.2213178792 0.4837188849 H 2.4050791412 1.6367607407 0.0086990777 O 1.2482936756 0.6926552354 3.5876311084 H 2.0049860962 0.0755517129 3.2546387846 H 1.1567427889 1.2966422959 2.8169934311 O 4.8631825886 4.1751225282 1.5320584673 H 4.0339593053 4.7472306483 1.6023778687 H 4.5959779716 3.3785364775 1.1011958798 &END COORD &KIND H BASIS_SET DZVP-GTH-Pade POTENTIAL GTH-BLYP-q1 &END KIND &KIND O BASIS_SET DZVP-GTH-Pade POTENTIAL GTH-BLYP-q6 &END KIND &TOPOLOGY &MOL_SET &MOLECULE NMOL 3 CONN_FILE_NAME topology_atoms_WAT.psf &END &END CONNECTIVITY MOL_SET &END TOPOLOGY &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT H2O_MC RUN_TYPE MC PRINT_LEVEL LOW &END GLOBAL &MOTION &MC IUPTRANS 6400000 IUPVOLUME 3200000 LBIAS no LSTOP yes NMOVES 8 NSTEP 2 PMSWAP 0.0 PMTRAION 0.00 PMTRANS 0.00 PMVOLUME 1.00 PMVOL_BOX 1.00 PMHMC 0.0 PMHMC_BOX 1.0 PRESSURE 1.013 ENSEMBLE traditional RESTART no RESTART_FILE_NAME mc_restart_1 RMDIHEDRAL 3.0 RMANGLE 3.0 RMBOND 0.074 RMROT 26.0 RMTRANS 0.38 RMVOLUME 0.5 TEMPERATURE 398.0 AVBMC_RMIN 1.0 AVBMC_RMAX 5.0 AVBMC_ATOM 1 PBIAS 0.5 ETA 0.0 PMAVBMC_MOL 1.0 PMSWAP_MOL 1.0 PMROT_MOL 1.0 PMTRANS_MOL 1.0 PMTRAION_MOL 1.0 VIRIAL_TEMPS 300.0 &END MC &END MOTION ''' The modified input file for Type B. ''' &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME ../../QS/BASIS_SET POTENTIAL_FILE_NAME ../../QS/POTENTIAL &MGRID CUTOFF 100 &END MGRID &QS EXTRAPOLATION USE_PREV_WF &END QS &SCF SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 XC_SMOOTH_RHO NONE &END XC_GRID &END XC &END DFT &SUBSYS &CELL ABC 5.04977 5.04977 5.04977 &CELL_REF ABC 4.04977 4.04977 4.04977 &END CELL_REF &END CELL &COORD O 2.8618391587 1.1262212638 0.8067716497 H 3.7885812039 1.2213178792 0.4837188849 H 2.4050791412 1.6367607407 0.0086990777 O 1.2482936756 0.6926552354 3.5876311084 H 2.0049860962 0.0755517129 3.2546387846 H 1.1567427889 1.2966422959 2.8169934311 O 4.8631825886 4.1751225282 1.5320584673 H 4.0339593053 4.7472306483 1.6023778687 H 4.5959779716 3.3785364775 1.1011958798 &END COORD &KIND H BASIS_SET DZVP-GTH-Pade POTENTIAL GTH-BLYP-q1 &END KIND &KIND O BASIS_SET DZVP-GTH-Pade POTENTIAL GTH-BLYP-q6 &END KIND &TOPOLOGY &MOL_SET &MOLECULE NMOL 3 CONN_FILE_NAME topology_atoms_WAT.psf &END &END CONNECTIVITY MOL_SET &END TOPOLOGY &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT H2O_MC RUN_TYPE MC PRINT_LEVEL LOW &END GLOBAL &MOTION &MC IUPTRANS 100 IUPVOLUME 100 LBIAS yes LSTOP no NMOVES 1 NSTEP 1 PMSWAP 0.0 PMSWAP_MOL 0.5 1.0 PMTRAION 0.00 PMTRAION_MOL 1.0 1.0 PMTRANS 0.5 PMTRANS_MOL 0.5 1.0 PMROT_MOL 1.0 1.0 PMVOLUME 0.5 PMVOL_BOX 0.5 PMHMC 0.0 PMHMC_BOX 1.0 PRESSURE 1.013 ENSEMBLE GEMC_NPT RESTART no BOX2_FILE_NAME GEMC_NpT_box2.inp RESTART_FILE_NAME mc_restart_1 RMDIHEDRAL 3.0 1.0 RMANGLE 3.0 5.0 RMBOND 0.074 0.07 RMROT 26.0 16.0 RMTRANS 0.38 0.25 RMVOLUME 500.0 TEMPERATURE 298.0 IPRINT 24 AVBMC_ATOM 1 1 PMAVBMC 0.0 PMAVBMC_MOL 0.5 1.0 AVBMC_RMIN 1.0 1.0 AVBMC_RMAX 5.0 5.0 PBIAS 0.5 0.5 ETA 0.0 0.0 VIRIAL_TEMPS 300.0 &END MC &END MOTION '''