<div dir="ltr"> Thanks Samuel for a quick reply. Here is the input file............. &FORCE_EVAL METHOD QMMM &DFT CHARGE 0 BASIS_SET_FILE_NAME ../BASIS_SET BASIS_SET_FILE_NAME ../BASIS_MOLOPT POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 250 &END MGRID &QS EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GPW PW_GRID NS-FULLSPACE &END QS &SCF SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-06 &OUTER_SCF EPS_SCF 1.0E-06 MAX_SCF 20 &END OUTER_SCF &OT PRECONDITIONER FULL_ALL ENERGY_GAP 0.001 MINIMIZER CG &END OT &END SCF &POISSON POISSON_SOLVER PERIODIC PERIODIC XYZ &END POISSON &XC &XC_GRID XC_SMOOTH_RHO NN10 XC_DERIV SPLINE2_SMOOTH &END XC_GRID &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC &END DFT &MM &FORCEFIELD PARMTYPE CHM PARM_FILE_NAME par_all27_prot_lipid.inp EI_SCALE14 1.0 VDW_SCALE14 1.0 &SPLINE EMAX_SPLINE 5.00000000E-01 RCUT_NB 15.0 &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE PME ALPHA 0.20 GMAX 100 RCUT 15.0 &END EWALD &END POISSON &END MM &QMMM &CELL ABC 20.0 20.0 20.0 &END CELL E_COUPL GAUSS &INTERPOLATOR EPS_R 1.0e-15 EPS_X 1.0e-15 MAXITER 100 &END INTERPOLATOR &PERIODIC GMAX 1.0 &MULTIPOLE ON ANALYTICAL_GTERM TRUE NGRIDS 60 60 60 RCUT 50.0 &END MULTIPOLE &END PERIODIC &PRINT &PERIODIC_INFO &END PERIODIC_INFO &POTENTIAL &END POTENTIAL &END PRINT &QM_KIND H MM_INDEX 43 42 46 48 56 58 54 52 73 74 77 79 MM_INDEX 82 84 86 941 942 946 947 967 969 MM_INDEX 971 962 963 1014 1015 1010 1009 1398 MM_INDEX 1399 1393 1394 1427 1428 1436 1430 MM_INDEX 1433 1473 1464 1465 1467 1470 1820 MM_INDEX 1818 1816 1811 1812 3040 3038 3054 MM_INDEX 3052 25438 25437 41848 41847 11184 MM_INDEX 11185 45760 45759 10410 10411 4078 MM_INDEX 4077 4093 4092 4075 4074 &END QM_KIND &QM_KIND O MM_INDEX 81 944 1012 1396 3039 3053 11183 MM_INDEX 41846 25436 10409 4076 4091 4073 MM_INDEX 45758 &END QM_KIND &QM_KIND C MM_INDEX 41 44 45 49 55 57 53 51 50 72 75 76 MM_INDEX 78 80 85 83 943 940 961 965 970 966 MM_INDEX 1008 1011 1395 1392 1426 1431 1432 MM_INDEX 1435 1472 1468 1469 1815 1819 1814 MM_INDEX 1810 3037 3051 1463 &END QM_KIND &QM_KIND N MM_INDEX 47 945 968 964 1013 1397 1434 1429 MM_INDEX 1466 1817 1813 1471 &END QM_KIND &QM_KIND ZN MM_INDEX 4072 &END QM_KIND &LINK MM_INDEX 39 QM_INDEX 41 QM_KIND H ALPHA_IMOMM 1.322 &END LINK &LINK MM_INDEX 70 QM_INDEX 72 QM_KIND H ALPHA_IMOMM 1.363 &END LINK &LINK MM_INDEX 938 QM_INDEX 940 QM_KIND H ALPHA_IMOMM 1.369 &END LINK &LINK MM_INDEX 959 QM_INDEX 961 QM_KIND H ALPHA_IMOMM 1.423 &END LINK &LINK MM_INDEX 1006 QM_INDEX 1008 QM_KIND H ALPHA_IMOMM 1.407 &END LINK &LINK MM_INDEX 1389 QM_INDEX 1392 QM_KIND H ALPHA_IMOMM 1.290 &END LINK &LINK MM_INDEX 1424 QM_INDEX 1426 QM_KIND H ALPHA_IMOMM 1.411 &END LINK &LINK MM_INDEX 1461 QM_INDEX 1463 QM_KIND H ALPHA_IMOMM 1.286 &END LINK &LINK MM_INDEX 1808 QM_INDEX 1810 QM_KIND H ALPHA_IMOMM 1.454 &END LINK &LINK MM_INDEX 3041 QM_INDEX 3037 QM_KIND H ALPHA_IMOMM 1.373 &END LINK &LINK MM_INDEX 3035 QM_INDEX 3037 QM_KIND H ALPHA_IMOMM 1.391 &END LINK &LINK MM_INDEX 3055 QM_INDEX 3051 QM_KIND H ALPHA_IMOMM 1.378 &END LINK &LINK MM_INDEX 3049 QM_INDEX 3051 QM_KIND H ALPHA_IMOMM 1.387 &END LINK &END QMMM &SUBSYS &CELL ABC 77.18 74.44 85.17 PERIODIC XYZ &END CELL &KIND H BASIS_SET DZVP-GTH-BLYP POTENTIAL GTH-BLYP-q1 &END KIND &KIND O BASIS_SET DZVP-GTH-BLYP POTENTIAL GTH-BLYP-q6 &END KIND &KIND C BASIS_SET DZVP-GTH-BLYP POTENTIAL GTH-BLYP-q4 &END KIND &KIND N BASIS_SET DZVP-GTH-BLYP POTENTIAL GTH-BLYP-q5 &END KIND &KIND ZN BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-BLYP-q12 &END KIND &TOPOLOGY CONN_FILE_FORMAT UPSF CONN_FILE_NAME HCA_in_final.psf COORD_FILE_FORMAT PDB COORD_FILE_NAME HCA_no_co2_cp2k.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT HCA_qmmm_min_cp2k_no_co2 PRINT_LEVEL MEDIUM RUN_TYPE MD &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 50000 TIMESTEP 0.5 TEMPERATURE 310 &THERMOSTAT REGION GLOBAL TYPE NOSE &NOSE LENGTH 4 YOSHIDA 9 TIMECON 1000 &END NOSE &END THERMOSTAT &PRINT &ENERGY &EACH MD 1 &END EACH &END ENERGY &END PRINT &END MD &PRINT &RESTART &EACH MD 10000 &END EACH &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &TRAJECTORY SILENT FORMAT DCD &EACH MD 100 &END EACH &END TRAJECTORY &VELOCITIES OFF LOG_PRINT_KEY T FORMAT XYZ UNIT angstrom &EACH MD 100 &END EACH ADD_LAST NUMERIC &END VELOCITIES &FORCES OFF &END FORCES &END PRINT &END MOTION On Tuesday, October 28, 2014 7:44:43 PM UTC+5:30, Samuel Andermatt wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Could you post your input file, knowing which parameters you chose (e.g. for the PW cutoff and the basis set) would help. On Tuesday, October 28, 2014 3:10:44 PM UTC+1, Tanmoy Paul wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"> Hello CP2K users, I am new to this field . I have installed cp2k using "sudo apt-get install cp2k" . I am trying to run a QM/MM minimization for 40000 steps using command "mpirun -np 8 cp2k.popt -i inputfile -o outputfile ". It does not show any error message but the problem is it is terribly slow ( around 100 steps per day ) .My system is quite large (~48000 atoms are there ) and the QM-selection contains 150 atoms .I can understand that something has gone wrong with cp2k installation or my understanding about how it works, but I don't know what's going wrong . This may really be an aw-coward question to ask and I am really sorry about that . Can I have your kind suggestions on this topic. Regards Tanmoy </div></blockquote></div></blockquote></div>