Thanks, Teo. Jun <div class="gmail_quote">On Wed, Mar 3, 2010 at 7:35 PM, Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> Thank you for providing an input file, Jun. Problem identified and fixed in the CVS. Regards, Teo<div><div></div><div class="h5"> Jun wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> Many thanks for the relpy, Teo. I am sorry for being hasty. I don't have program-developing experience, and sometimes thought things naively. Anyway, I tried your test input, it indeed works fine. Then, I went back to my previous calculations, and problem still presents. Now, I think it is probably related to the fact that I am doing MIXED calculations. What I wants to get V_HARTREE_CUBE is a sub-QS section. The system I am looking at is quite big, but I managed to slightly modify the test inputs in cp2k/ tests/QS/regtest-dft-vdw-corr, which manifests the same problem. The file is uploaded as mixed.tgz. Cheers, Jun On Feb 24, 4:41 pm, Teodoro Laino <<a href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> Dear Jun, this bug report is not valid. The print_key V_HARTREE_CUBE works perfectly (see input file in attachment), depending on the value of the proper keyword in the section &EACH. Without an input file, I would discourage you from reporting anything else next time. Thanks, Teo Jun wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> Hi all, I found this a while ago, but forgot to post it. I wanted to use EACH to control the frequency that V_HARTREE_CUBE files are printed along MD runs. cp2k always prints the file every MD step, which can lead to an extremely large file for a MD run. Cheers, Jun </blockquote> [inp.inp1K ] &FORCE_EVAL METHOD Quickstep &DFT &MGRID CUTOFF 200 NGRIDS 4 REL_CUTOFF 20 &END MGRID &QS EPS_DEFAULT 1.0E-12 EPS_GVG 1.0E-6 EPS_PGF_ORB 1.0E-6 &END QS &SCF EPS_SCF 1.0E-6 MAX_SCF 150 SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &PRINT &V_HARTREE_CUBE &EACH MD 2 &END LOG_PRINT_KEY &END &END &END DFT &SUBSYS &CELL ABC 6.000 6.000 6.000 &END CELL &COORD O -4.583297689 5.333952476 1.560053386 O -4.583297689 8.333952476 1.560053386 H -3.777665523 5.331555748 0.9431994470 H -5.081559801 4.589889965 1.176941208 H -3.777665523 8.331555748 0.9431994470 H -5.081559801 7.589889965 1.176941208 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT H2O-md RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL &MOTION &MD ENSEMBLE NVT STEPS 5 TIMESTEP 0.5 TEMPERATURE 300.0 &THERMOSTAT &NOSE LENGTH 3 YOSHIDA 3 TIMECON 1000. MTS 2 &END NOSE &END &END MD &END MOTION </blockquote> </blockquote> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </div></div></blockquote></div>