<div dir="ltr">Greetings, I would like to print out the pressure of my system for each MD step into its own file (or into .ener preferably). Could I get some tips how to do this? The input file below is only printing pressure to the main output stream, despite my use of FILENAME. Are both of the print sections (boldfaced) necessary?<div><br></div><div>-Simiam</div><div>(cp2k newbie)</div><div><br></div><div><br></div><div><div style="font-family: arial, sans-serif; font-size: small;"><div>&GLOBAL</div><div> PROJECT H2O</div><div> RUN_TYPE MD</div><div> PRINT_LEVEL MEDIUM</div><div>&END GLOBAL<br></div><div><br></div><div>&FORCE_EVAL</div><div><b>STRESS_TENSOR ANALYTICAL</b><br></div><div> METHOD Quickstep<span class="" style="white-space: pre;"> </span></div><div><br></div><div> &SUBSYS </div><div> &CELL </div><div> ABC [angstrom] 12.414 12.414 12.414<span class="" style="white-space: pre;"> </span></div><div> PERIODIC XYZ <span class="" style="white-space: pre;"> </span></div><div> &END CELL</div><div><br></div><div> &COORD</div><div> UNIT angstrom</div><div>H -0.567712 -0.469646 -0.645913</div><div>H 0.626116 -0.687796 0.308193</div><div>O 0 0 0</div><div>(...)</div><div> &END COORD</div><div><br></div><div> &KIND O</div><div> BASIS_SET DZVP-MOLOPT-GTH-q6</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND H</div><div> BASIS_SET DZVP-MOLOPT-GTH-q1</div><div> POTENTIAL GTH-PBE-q1</div><div> &END KIND</div><div> &KIND K</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q9</div><div> POTENTIAL GTH-PBE-q9</div><div> &END KIND</div><div> &KIND Cl</div><div> BASIS_SET DZVP-MOLOPT-GTH-q7</div><div> POTENTIAL GTH-PBE-q7</div><div> &END KIND</div><div><br></div><div> &END SUBSYS</div><div><br></div><div> &DFT</div><div><br></div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> </div><div>! SPIN_POLARIZED<span class="" style="white-space: pre;"> </span></div><div> &POISSON</div><div> PERIODIC XYZ</div><div> &END POISSON</div><div><br></div><div> &QS</div><div> METHOD GPW</div><div> EPS_DEFAULT 1.0E-10 </div><div> &END QS</div><div><br></div><div> &MGRID</div><div> CUTOFF 400 <span class="" style="white-space: pre;"> </span> <span class="" style="white-space: pre;"> </span> </div><div> NGRIDS 4 </div><div> REL_CUTOFF 40 </div><div> &END MGRID</div><div><br></div><div> &XC</div><div> &XC_FUNCTIONAL</div><div><span class="" style="white-space: pre;"> </span>&PBE</div><div> <span class="" style="white-space: pre;"> </span> PARAMETRIZATION ORIG</div><div><span class="" style="white-space: pre;"> </span>&END PBE</div><div> &END XC_FUNCTIONAL</div><div><br></div><div> &VDW_POTENTIAL</div><div><br></div><div> POTENTIAL_TYPE PAIR_POTENTIAL</div><div><br></div><div> &PAIR_POTENTIAL</div><div> TYPE DFTD3</div><div> REFERENCE_FUNCTIONAL PBE</div><div> CALCULATE_C9_TERM .TRUE.</div><div> PARAMETER_FILE_NAME dftd3.dat</div><div> R_CUTOFF 15.0</div><div> &END PAIR_POTENTIAL</div><div><br></div><div> &END VDW_POTENTIAL</div><div><br></div><div> &END XC</div><div><br></div><div> &SCF</div><div><br></div><div> SCF_GUESS RESTART<span class="" style="white-space: pre;"> </span></div><div> EPS_SCF 1.0E-6<span class="" style="white-space: pre;"> </span></div><div> MAX_SCF 300<span class="" style="white-space: pre;"> </span></div><div> &OT</div><div> PRECONDITIONER NONE</div><div> &END OT</div><div><br></div><div> &PRINT</div><div><span class="" style="white-space: pre;"> </span> &RESTART ON</div><div><br></div><div><span class="" style="white-space: pre;"> </span>BACKUP_COPIES 1</div><div><br></div><div><span class="" style="white-space: pre;"> </span> <span class="" style="white-space: pre;"> </span>&EACH</div><div><span class="" style="white-space: pre;"> </span>MD 1</div><div> <span class="" style="white-space: pre;"> </span> &END EACH</div><div><span class="" style="white-space: pre;"> </span>ADD_LAST NUMERIC</div><div><br></div><div><span class="" style="white-space: pre;"> </span> &END RESTART</div><div><br></div><div> &END PRINT</div><div><br></div><div> &END SCF</div><div><br></div><div> &PRINT</div><div> &E_DENSITY_CUBE</div><div><br></div><div> STRIDE 1 1 1</div><div><br></div><div> &EACH </div><div><span class="" style="white-space: pre;"> </span>MD 99999999</div><div> &END EACH</div><div><br></div><div> ADD_LAST NUMERIC</div><div> &END E_DENSITY_CUBE</div><div><br></div><div> &PDOS</div><div> COMPONENTS .FALSE.</div><div> NLUMO = -1</div><div> FILENAME dosfile</div><div> LOG_PRINT_KEY TRUE</div><div><br></div><div><span class="" style="white-space: pre;"> </span> &EACH</div><div><span class="" style="white-space: pre;"> </span>MD 99999999</div><div><span class="" style="white-space: pre;"> </span> &END EACH</div><div><br></div><div><span class="" style="white-space: pre;"> </span> ADD_LAST NUMERIC</div><div> &END PDOS</div><div><br></div><div> &END PRINT</div><div><br></div><div> &END DFT</div><div> &PRINT</div><div> <b>&STRESS_TENSOR HIGH</b></div><div><b><span class="" style="white-space: pre;"> </span>&EACH</b></div><div><b><span class="" style="white-space: pre;"> </span>MD 1</b></div><div><b> <span class="" style="white-space: pre;"> </span>&END EACH</b></div><div><b> <span class="" style="white-space: pre;"> </span> ADD_LAST NUMERIC</b></div><div><b> FILENAME pressure</b></div><div><b> LOG_PRINT_KEY TRUE</b></div><div><b> &END STRESS_TENSOR</b></div><div> &END PRINT</div><div><br></div><div>&END FORCE_EVAL</div><div><br></div><div>&MOTION</div><div><br></div><div><span class="" style="white-space: pre;"> </span>&MD</div><div><span class="" style="white-space: pre;"> </span>ENSEMBLE<span class="" style="white-space: pre;"> </span>NVT</div><div><span class="" style="white-space: pre;"> </span>STEPS<span class="" style="white-space: pre;"> </span>10</div><div><span class="" style="white-space: pre;"> </span>TEMPERATURE<span class="" style="white-space: pre;"> </span>300.0<span class="" style="white-space: pre;"> </span>! K</div><div><span class="" style="white-space: pre;"> </span>TIMESTEP<span class="" style="white-space: pre;"> </span>0.5<span class="" style="white-space: pre;"> </span>! fs</div><div><span class="" style="white-space: pre;"> </span></div><div><span class="" style="white-space: pre;"> </span>&THERMOSTAT</div><div><br></div><div><span class="" style="white-space: pre;"> </span>REGION GLOBAL</div><div><span class="" style="white-space: pre;"> </span>TYPE NOSE</div><div><br></div><div><span class="" style="white-space: pre;"> </span>&NOSE</div><div><span class="" style="white-space: pre;"> </span>LENGTH 3</div><div><span class="" style="white-space: pre;"> </span>TIMECON 20.0</div><div><span class="" style="white-space: pre;"> </span>&END NOSE<span class="" style="white-space: pre;"> </span></div><div><span class="" style="white-space: pre;"> </span>&END THERMOSTAT</div><div><span class="" style="white-space: pre;"> </span>&END MD</div><div><br></div><div> &PRINT</div><div><span class="" style="white-space: pre;"> </span><b> &STRESS HIGH</b></div><div><b> <span class="" style="white-space: pre;"> </span>&EACH</b></div><div><b> <span class="" style="white-space: pre;"> </span>MD 1</b></div><div><b> &END EACH</b></div><div><b> <span class="" style="white-space: pre;"> </span> ADD_LAST NUMERIC</b></div><div><b> FILENAME pressure</b></div><div><b><span class="" style="white-space: pre;"> </span> LOG_PRINT_KEY TRUE</b></div><div><b><span class="" style="white-space: pre;"> </span> <span class="" style="white-space: pre;"> </span>&END STRESS</b></div><div><span class="" style="white-space: pre;"> </span>&RESTART</div><div><br></div><div><span class="" style="white-space: pre;"> </span>&EACH</div><div><span class="" style="white-space: pre;"> </span> MD 1</div><div><span class="" style="white-space: pre;"> </span>&END EACH</div><div><br></div><div><span class="" style="white-space: pre;"> </span>ADD_LAST NUMERIC</div><div><br></div><div><span class="" style="white-space: pre;"> </span>&END RESTART</div><div><br></div><div> &TRAJECTORY ON</div><div> ADD_LAST NUMERIC</div><div> FILENAME trajectory</div><div> &END TRAJECTORY</div><div><br></div><div> &END PRINT</div><div><br></div><div>&END MOTION</div><div><br></div></div></div></div>