Hello. I can see the problem with change A. When you change from TRADITIONAL to NPT_GEMC, you are changing the number of simulation boxes from 1 to 2. In order to do the second box, it needs an additional input file, whose name is given by BOX2_FILE_NAME. MC_QS.inp doesn't have that field in it, so it tries to open a blank file and then crashes with the error you're seeing. You need to make another file, perhaps MC_QS_2.inp, and add a line for BOX2_FILE_NAME to both files. BOX2_FILE_NAME for MC_QS.inp will be MC_QS_2.inp, and BOX2_FILE_NAME for MC_QS_2.inp will be MC_QS.inp. Then each file knows about the other and CP2K can create two simulation boxes.<div> </div><div>The problem with action B is related to that as well. You have made it so that there is only one molecule type in box 1 (water). However, when CP2K goes to box 2, it sees that argon is present as well. If you add the following section to box 1 (and be sure that BOX2_FILE_NAME is correct in both boxes) and add the DFT stuff to box 2 as well, it should work.</div><div> </div><div><div> &MOLECULE</div><div> NMOL 0</div><div> CONN_FILE_NAME topology_fist_ARG.psf</div><div> &END</div><div> </div><div>Make sure the NMOL is correct for the number of molecules of that type in the box. Also be sure that all the molecules are included together, and that they are arranged in the coordinate section to be in the same order that they are in the TOPOLOGY section. Does that make sense?</div><div> </div><div> Cheers, Matt</div><div> </div> On Thursday, September 13, 2012 6:31:40 PM UTC-5, Northstar wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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 ''' </blockquote></div>