<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><blockquote type="cite"><blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">these are exactly the files controlled by those keywords.. if you <span class="Apple-converted-space"> </span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">want filename be exactly</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">what you input then put in front an = sign. i.e.:<span class="Apple-converted-space"> </span>FILENAME =mypippo</div> </blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>but I have/had these:</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>&PRINT</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>&COLVAR</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>EACH 50</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>FILENAME<span class="Apple-converted-space"> </span>3HS_colvar<span class="Apple-converted-space"> </span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>&END COLVAR</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>&HILLS</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>EACH 50</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>FILENAME<span class="Apple-converted-space"> </span>3HS_hills</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>&END HILLS</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>&END PRINT</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">....</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>&FREE_ENERGY_INFO</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>EACH 50</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>FILENAME<span class="Apple-converted-space"> </span>3HS_free</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>&END FREE_ENERGY_INFO</div></blockquote><div><br></div><div>Yes and for me it's ok. please see:</div><div><a href="http://cp2k.berlios.de/input/InputReference~__ROOT__~MOTION~FREE_ENERGY~METADYN~PRINT~COLVAR.html#FILENAME">http://cp2k.berlios.de/input/InputReference~__ROOT__~MOTION~FREE_ENERGY~METADYN~PRINT~COLVAR.html#FILENAME</a></div><div><br class="webkit-block-placeholder"></div><div>for rules regarding the construction of the filename. Citing:</div><div>"<span class="Apple-style-span" style="font-family: Times; font-size: 16px; font-style: italic; ">controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames."</span></div><div><font class="Apple-style-span" face="Times" size="4"><span class="Apple-style-span" style="font-size: 16px;"><i><br class="webkit-block-placeholder"></i></span></font></div><div><br></div><blockquote type="cite"><blockquote type="cite"> </blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">uhm.. I can try to do it..but I think that I do not understand very well.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div></blockquote>please open another post on the group for that telling more precisely how many colvar and what kind of colvar you have. I will answer..</div><div><br class="webkit-block-placeholder"></div><div><blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>I mean start same run more than once. In the second run dcd file seems to be corrupted. <span class="Apple-converted-space"> </span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>VMD output:</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">dcdplugin) read_dcdheader: corruption or unrecognized file structure</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">ERROR) Could not read file........</div></blockquote></div><div><br></div><div>I will check it..</div><div><br class="webkit-block-placeholder"></div><div>teo</div><div><br class="webkit-block-placeholder"></div></body></html>