Dear all, I'm trying to run NPT simulations with the option of mulitple force evals, with a mixed QM- and a MM-part that is. I have read in previous discussions on this forum that the STRESS_TENSOR, necessary for any NPT simulation, is not available for QM/MM computations. Does this then pose a problem for my mixed QM and MM multiple force eval simulation? I doubt that it is like this because the stress tensor is not available for the QM/MM coupling only, whereas in my case the two aren't couple in this sense. If not, then anyway I get strange behaviour: the simulation in the very beginning runs just fine, but dies on me after only one (succesfully converged) QM step. There is no error or whatsoever (not even in debug mode), so it is kind of hard to look for the origin of this problem. The last part of the 'global' output-file reads: ************************** Velocities initialization ************************** Initial Temperature 300.00 K after that just nothing happens anymore, but CP2K keeps on computing without any output as a result of it. The last part (the last line) of the QM output file is just the energy (like usual) but nothing more: Total energy: -3101.16117689237399 AFAIK, CP2K doesn't begin computing the MM part (this output file is empty). Note that i used almost the same input file as with an NVT ensemble, and which case running this mixed force eval was no problem. I have attached the necessary file to reproduce the problem. thanks in advance My inputfile is: #&EXT_RESTART # RESTART_FILE_NAME meth-1.restart #&END EXT_RESTART &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 &END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE GENMIX &GENERIC MIXING_FUNCTION X+Y VARIABLES X Y ERROR_LIMIT 1.00000000E-10 &END GENERIC &END MIXED STRESS_TENSOR ANALYTICAL &SUBSYS &CELL ABC 20.583 20.583 20.583 &END CELL &KIND C BASIS_SET TZVP-GTH POTENTIAL GTH-BLYP-q4 ELEMENT C &END KIND &KIND O BASIS_SET TZVP-GTH POTENTIAL GTH-BLYP-q6 ELEMENT O &END KIND #&KIND H # BASIS_SET TZVP-GTH # POTENTIAL GTH-BLYP-q1 # ELEMENT H #&END KIND &KIND Ht BASIS_SET TZVP-GTH POTENTIAL GTH-BLYP-q1 ELEMENT H &END KIND &KIND Hm BASIS_SET TZVP-GTH POTENTIAL GTH-BLYP-q1 ELEMENT H &END KIND &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME init.xyz CONNECTIVITY UPSF CONN_FILE_NAME init.psf &END TOPOLOGY &END SUBSYS &END FORCE_EVAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME /user/scratch/gent/vsc400/vsc40072/bsse_rdf/ALL_BASIS_SETS POTENTIAL_FILE_NAME /user/scratch/gent/vsc400/vsc40072/bsse_rdf/ALL_POTENTIALS #WFN_RESTART_FILE_NAME meth-RESTART.wfn &MGRID CUTOFF 800 &END MGRID &SCF EPS_SCF 1.0E-6 SCF_GUESS ATOMIC #SCF_GUESS RESTART MAX_SCF 250 &OT ALGORITHM IRAC PRECONDITIONER FULL_KINETIC &END &END SCF &QS METHOD GPW &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &VDW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 REFERENCE_FUNCTIONAL BLYP PARAMETER_FILE_NAME /user/scratch/gent/vsc400/vsc40072/bsse_rdf/dftd3.dat # VERBOSE_OUTPUT TRUE &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &END DFT STRESS_TENSOR ANALYTICAL &SUBSYS &CELL ABC 20.583 20.583 20.583 &END CELL &KIND C BASIS_SET TZVP-GTH POTENTIAL GTH-BLYP-q4 ELEMENT C &END KIND &KIND O BASIS_SET TZVP-GTH POTENTIAL GTH-BLYP-q6 ELEMENT O &END KIND #&KIND H # BASIS_SET TZVP-GTH # POTENTIAL GTH-BLYP-q1 # ELEMENT H #&END KIND &KIND Ht BASIS_SET TZVP-GTH POTENTIAL GTH-BLYP-q1 ELEMENT H &END KIND &KIND Hm BASIS_SET TZVP-GTH POTENTIAL GTH-BLYP-q1 ELEMENT H &END KIND &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME init.xyz #CONNECTIVITY OFF CONNECTIVITY UPSF CONN_FILE_NAME init.psf &END TOPOLOGY &END SUBSYS &END FORCE_EVAL &FORCE_EVAL METHOD FIST &MM &FORCEFIELD PARMTYPE OFF &BOND ATOMS C Hm KIND HARMONIC K 0.0 R0 0.0 &END BOND &BOND ATOMS O Ht KIND HARMONIC K 0.0 R0 0.0 &END BOND &BOND ATOMS C O KIND HARMONIC K 0.0 R0 0.0 &END BOND &BEND ATOMS Hm C O KIND HARMONIC K 0.0 THETA0 0.0 &END BEND &BEND ATOMS Hm C Hm KIND HARMONIC K 0.0 THETA0 0.0 &END BEND &BEND ATOMS Ht O C KIND HARMONIC K 0.0 THETA0 0.0 &END BEND &NONBONDED &GENPOT ATOMS C C FUNCTION A*EXP(-B*X) VARIABLES X PARAMETERS A B VALUES [kjmol] 0.0 [angstrom^-1] 0.0 RCUT 7. RMIN 0. RMAX 10. &END GENPOT &GENPOT ATOMS O Ht FUNCTION A*EXP(-B*X) VARIABLES X PARAMETERS A B VALUES [kjmol] 4.47 [angstrom^-1] 0.45 RCUT 7. RMIN 0. RMAX 10. &END GENPOT &GENPOT ATOMS O Hm FUNCTION A*EXP(-B*X) VARIABLES X PARAMETERS A B VALUES [kjmol] 0.0 [angstrom^-1] 0.0 RCUT 7. RMIN 0. RMAX 10. &END GENPOT &GENPOT ATOMS O O FUNCTION A*EXP(-B*X) VARIABLES X PARAMETERS A B VALUES [kjmol] 0.0 [angstrom^-1] 0.0 RCUT 7. RMIN 0. RMAX 10. &END GENPOT &GENPOT ATOMS O C FUNCTION A*EXP(-B*X) VARIABLES X PARAMETERS A B VALUES [kjmol] 0.0 [angstrom^-1] 0.0 RCUT 7. RMIN 0. RMAX 10. &END GENPOT &GENPOT ATOMS Ht C FUNCTION A*EXP(-B*X) VARIABLES X PARAMETERS A B VALUES [kjmol] 0.0 [angstrom^-1] 0.0 RCUT 7. RMIN 0. RMAX 10. &END GENPOT &GENPOT ATOMS Hm C FUNCTION A*EXP(-B*X) VARIABLES X PARAMETERS A B VALUES [kjmol] 0.0 [angstrom^-1] 0.0 RCUT 7. RMIN 0. RMAX 10. &END GENPOT &GENPOT ATOMS Hm Hm FUNCTION A*EXP(-B*X) VARIABLES X PARAMETERS A B VALUES [kjmol] 0.0 [angstrom^-1] 0.0 RCUT 7. RMIN 0. RMAX 10. &END GENPOT &GENPOT ATOMS Ht Ht FUNCTION A*EXP(-B*X) VARIABLES X PARAMETERS A B VALUES [kjmol] 0.0 [angstrom^-1] 0.0 RCUT 7. RMIN 0. RMAX 10. &END GENPOT &GENPOT ATOMS Hm Ht FUNCTION A*EXP(-B*X) VARIABLES X PARAMETERS A B VALUES [kjmol] 0.0 [angstrom^-1] 0.0 RCUT 7. RMIN 0. RMAX 10. &END GENPOT &END NONBONDED &CHARGE ATOM O CHARGE 0.0 &END CHARGE #&CHARGE # ATOM Ht # CHARGE 0.0 #&END CHARGE #&CHARGE # ATOM Hm # CHARGE 0.0 #&END CHARGE &CHARGE ATOM H CHARGE 0.0 &END CHARGE &CHARGE ATOM C CHARGE 0.0 &END CHARGE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE none &END EWALD &END POISSON &END MM STRESS_TENSOR ANALYTICAL &SUBSYS &CELL ABC 20.583 20.583 20.583 &END CELL &KIND C BASIS_SET TZVP-GTH POTENTIAL GTH-BLYP-q4 ELEMENT C &END KIND &KIND O BASIS_SET TZVP-GTH POTENTIAL GTH-BLYP-q6 ELEMENT O &END KIND #&KIND H #BASIS_SET TZVP-GTH #POTENTIAL GTH-BLYP-q6 # ELEMENT H #&END KIND &KIND Ht BASIS_SET TZVP-GTH POTENTIAL GTH-BLYP-q1 ELEMENT H &END KIND &KIND Hm BASIS_SET TZVP-GTH POTENTIAL GTH-BLYP-q1 ELEMENT H &END KIND &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME init.xyz CONNECTIVITY UPSF CONN_FILE_NAME init.psf &END TOPOLOGY &END SUBSYS &END FORCE_EVAL &GLOBAL PREFERRED_FFT_LIBRARY FFTW PROJECT meth RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL &MOTION &MD ENSEMBLE NPT_I STEPS 300 TIMESTEP 1.0 TEMPERATURE 300 &BAROSTAT PRESSURE 1.0 TEMP_TOL 5 TIMECON 1000 &PRINT ON &END PRINT &THERMOSTAT TYPE NOSE &NOSE TIMECON 10 &END NOSE &END THERMOSTAT &END BAROSTAT &THERMOSTAT TYPE NOSE REGION GLOBAL &NOSE LENGTH 3 TIMECON 10 &END NOSE &END THERMOSTAT &END MD &PRINT &TRAJECTORY &EACH MD 1 &END EACH &END TRAJECTORY &VELOCITIES &EACH MD 1 &END EACH &END VELOCITIES &END PRINT &END MOTION