<div dir="ltr">Hello,<div> </div><div>I am a beginner to cp2k and I have run into a problem. I am running a molecular dynamics simulation with an NPT_F (flexible cell) ensemble, where each a restart file is generated every 10 MD steps and resubmitted as the input every 40 or so steps. However, I have noticed that the conserved quantity increases after each restart resulting in a stepwise pattern (see attached). The MD simulation runs without warning, though. I was wondering if any one else has tried to use restart files with a flexible cell and if so, what information is missing information in my restart files generated to preserve the same conserved quantity.. </div><div> </div><div>Thanks a lot,</div><div> </div><div>Amandine Chouanard</div><div> </div><div> </div><div> </div><div>Additional information:</div><div>cp2k version: 2.7</div><div> </div><div>Here is my input file: (The restart file is a bit long, so I can post it separately if requested.) </div><div> &GLOBAL PROJECT metaD-MgH2- RUN_TYPE MD PRINT_LEVEL LOW&END GLOBAL &MOTION &MD ENSEMBLE NPT_F STEPS 100000 TIMESTEP 4.9999999999999994E-01 TEMPERATURE 2.9800000000000000E+02 &BAROSTAT PRESSURE [bar] 1.0 &END &THERMOSTAT TYPE CSVR REGION MASSIVE &CSVR TIMECON 4.9999999999999993E+01 &END CSVR &END THERMOSTAT &END MD &PRINT &RESTART SILENT &EACH MD 10 &END EACH &END RESTART &END PRINT &FREE_ENERGY &METADYN DO_HILLS FALSE &METAVAR SCALE 1.0 COLVAR 1 &END METAVAR &METAVAR SCALE 1.0 COLVAR 2 &END METAVAR &METAVAR SCALE 1.0 COLVAR 3 &END METAVAR &METAVAR SCALE 1.0 COLVAR 4 &END METAVAR &PRINT &COLVAR &EACH MD 1 &END EACH COMMON_ITERATION_LEVELS 100000 &END COLVAR &END PRINT &END METADYN &END FREE_ENERGY &END MOTION &FORCE_EVAL STRESS_TENSOR ANALYTICAL METHOD QS # use Quickstep - electronic structure module of CP2K &DFT BASIS_SET_FILE_NAME ${DATA_PATH}/GTH_BASIS_SETS POTENTIAL_FILE_NAME ${DATA_PATH}/GTH_POTENTIALS &QS ALMO_SCF F EPS_DEFAULT 1.0E-13 # overall accuracy of the Kohn-Sham matrix build EXTRAPOLATION USE_GUESS &END QS &MGRID CUTOFF 400 NGRIDS 4 &END MGRID &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC &SCF ADDED_MOS 200 EPS_SCF 1.0E-7 SCF_GUESS ATOMIC MAX_SCF 500 &MIXING METHOD PULAY_MIXING #DIRECT_P_MIXING ALPHA 0.30 &END &PRINT &RESTART BACKUP_COPIES 1 &EACH QS_SCF 1 JUST_ENERGY 1 &END EACH &END RESTART &END PRINT &END SCF &KPOINTS SCHEME MONKHORST-PACK 4 6 4 SYMMETRY FALSE EPS_GEO 1.e-8 FULL_GRID TRUE VERBOSE TRUE PARALLEL_GROUP_SIZE 4 &END KPOINTS &END DFT &SUBSYS &CELL ABC 9.002 4.501 6.04 MULTIPLE_UNIT_CELL 1 1 1 &CELL_REF ABC 10.8024 5.4012 7.248 &END CELL_REF &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 &END &COORD SCALED T Mg 0.75 0.0 0.75 H 0.902 0.304 0.75 H 0.598 0.696 0.75 Mg 0.0 0.5 0.0 H 0.152 0.196 0.0 H 0.348 0.804 0.0 Mg 0.25 0.0 0.75 H 0.402 0.304 0.75 H 0.098 0.696 0.75 Mg 0.5 0.5 0.0 H 0.652 0.196 0.0 H 0.848 0.804 0.0 Mg 0.75 0.0 0.25 H 0.902 0.304 0.25 H 0.598 0.696 0.25 Mg 0.0 0.5 0.5 H 0.152 0.196 0.5 H 0.348 0.804 0.5 Mg 0.25 0.0 0.25 H 0.402 0.304 0.25 H 0.098 0.696 0.25 Mg 0.5 0.5 0.5 H 0.652 0.196 0.5 H 0.848 0.804 0.5 &END COORD &KIND Mg BASIS_SET TZV2P-GTH POTENTIAL GTH-BLYP-q2 &END KIND &KIND H BASIS_SET TZV2P-GTH POTENTIAL GTH-BLYP-q1 &END KIND &COLVAR &QPARM ATOMS_FROM 22 ATOMS_TO 2 3 5 6 8 9 11 12 14 15 17 18 20 21 23 24 L 4 RCUT 2.7 ALPHA 6.0 &END QPARM &END COLVAR &COLVAR &QPARM ATOMS_FROM 10 ATOMS_TO 2 3 5 6 8 9 11 12 14 15 17 18 20 21 23 24 L 6 RCUT 2.7 ALPHA 6.0 &END QPARM &END COLVAR &COLVAR &QPARM ATOMS_FROM 22 ATOMS_TO 1 4 7 10 13 16 19 L 4 RCUT 4.1 ALPHA 7.0 &END QPARM &END COLVAR &COLVAR &QPARM ATOMS_FROM 22 ATOMS_TO 1 4 7 10 13 16 19 L 6 RCUT 4.1 ALPHA 7.0 &END QPARM &END COLVAR &END SUBSYS &END FORCE_EVAL</div></div>