<div dir="ltr">Dear Simiam,<div><br></div><div>the print section in MOTION%PRINT is sufficient. The stress tensor is going to be written to an external file with extension "stress". </div><div>With your input it is not working because you have set it for a print level HIGH, while the print level of your run is MEDIUM. Just remove the keyword HIGH as argument of the section STRESS in MOTION%PRINT, and it should work as you expected.</div><div><br></div><div>Kind regards</div><div>Marcella</div><div> <br><br>On Wednesday, June 29, 2016 at 6:42:11 PM UTC+2, Simiam Ghan wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><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 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 style="white-space:pre"> </span></div><div> PERIODIC XYZ <span 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 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 style="white-space:pre"> </span> <span 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 style="white-space:pre"> </span>&PBE</div><div> <span style="white-space:pre"> </span> PARAMETRIZATION ORIG</div><div><span 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 style="white-space:pre"> </span></div><div> EPS_SCF 1.0E-6<span style="white-space:pre"> </span></div><div> MAX_SCF 300<span 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 style="white-space:pre"> </span> &RESTART ON</div><div><br></div><div><span style="white-space:pre"> </span>BACKUP_COPIES 1</div><div><br></div><div><span style="white-space:pre"> </span> <span style="white-space:pre"> </span>&EACH</div><div><span style="white-space:pre"> </span>MD 1</div><div> <span style="white-space:pre"> </span> &END EACH</div><div><span style="white-space:pre"> </span>ADD_LAST NUMERIC</div><div><br></div><div><span 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 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 style="white-space:pre"> </span> &EACH</div><div><span style="white-space:pre"> </span>MD 99999999</div><div><span style="white-space:pre"> </span> &END EACH</div><div><br></div><div><span 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 style="white-space:pre"> </span>&EACH</b></div><div><b><span style="white-space:pre"> </span>MD 1</b></div><div><b> <span style="white-space:pre"> </span>&END EACH</b></div><div><b> <span 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 style="white-space:pre"> </span>&MD</div><div><span style="white-space:pre"> </span>ENSEMBLE<span style="white-space:pre"> </span>NVT</div><div><span style="white-space:pre"> </span>STEPS<span style="white-space:pre"> </span>10</div><div><span style="white-space:pre"> </span>TEMPERATURE<span style="white-space:pre"> </span>300.0<span style="white-space:pre"> </span>! K</div><div><span style="white-space:pre"> </span>TIMESTEP<span style="white-space:pre"> </span>0.5<span style="white-space:pre"> </span>! fs</div><div><span style="white-space:pre"> </span></div><div><span style="white-space:pre"> </span>&THERMOSTAT</div><div><br></div><div><span style="white-space:pre"> </span>REGION GLOBAL</div><div><span style="white-space:pre"> </span>TYPE NOSE</div><div><br></div><div><span style="white-space:pre"> </span>&NOSE</div><div><span style="white-space:pre"> </span>LENGTH 3</div><div><span style="white-space:pre"> </span>TIMECON 20.0</div><div><span style="white-space:pre"> </span>&END NOSE<span style="white-space:pre"> </span></div><div><span style="white-space:pre"> </span>&END THERMOSTAT</div><div><span style="white-space:pre"> </span>&END MD</div><div><br></div><div> &PRINT</div><div><span style="white-space:pre"> </span><b> &STRESS HIGH</b></div><div><b> <span style="white-space:pre"> </span>&EACH</b></div><div><b> <span style="white-space:pre"> </span>MD 1</b></div><div><b> &END EACH</b></div><div><b> <span style="white-space:pre"> </span> ADD_LAST NUMERIC</b></div><div><b> FILENAME pressure</b></div><div><b><span style="white-space:pre"> </span> LOG_PRINT_KEY TRUE</b></div><div><b><span style="white-space:pre"> </span> <span style="white-space:pre"> </span>&END STRESS</b></div><div><span style="white-space:pre"> </span>&RESTART</div><div><br></div><div><span style="white-space:pre"> </span>&EACH</div><div><span style="white-space:pre"> </span> MD 1</div><div><span style="white-space:pre"> </span>&END EACH</div><div><br></div><div><span style="white-space:pre"> </span>ADD_LAST NUMERIC</div><div><br></div><div><span 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></blockquote></div></div>