<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Great! this explains everything.. give some time to fix it..<DIV><BR class="khtml-block-placeholder"></DIV><DIV>Thanks</DIV><DIV>Teo</DIV><DIV><DIV><DIV>On 25 Apr 2007, at 22:57, Nichols A. Romero wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite">Here you go. I've noticed some really odd behavior at times with the PRINT section. For example, the output format of forces (dcd, xmol, atomic) being affected by that Trajectory output format, or vice-versa (do not precisely recollect). <BR><BR>&MOTION<BR> &MD<BR> ENSEMBLE NVE<BR> STEPS 2<BR> TIMESTEP 1.0<BR> PV_AVA T<BR> &END MD<BR> &PRINT<BR> &FORCES ON<BR> ADD_LAST NUMERIC<BR> FILENAME __STD_OUT__<BR> &END FORCES <BR> &TRAJECTORY ON<BR> ADD_LAST NUMERIC<BR> FILENAME ./Trajectory.dcd<BR> FORMAT DCD<BR> &END TRAJECTORY<BR> &VELOCITIES ON<BR> ADD_LAST NUMERIC<BR> FILENAME ./Velocities.dcd <BR> FORMAT DCD<BR> &END VELOCITIES<BR> &STRESS ON<BR> ADD_LAST NUMERIC<BR> FILENAME __STD_OUT__<BR> &END STRESS<BR> &END PRINT<BR>&END MOTION<BR><BR><DIV><SPAN class="gmail_quote"> On 4/25/07, <B class="gmail_sendername">Teodoro Laino</B> <<A href="mailto:teodor...@gmail.com">teodor...@gmail.com</A>> wrote:</SPAN><BLOCKQUOTE class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> <DIV style="">This works:<SPAN class="q"><DIV>&MOTION</DIV><DIV> &MD</DIV><DIV> ENSEMBLE NVE</DIV><DIV> STEPS 100</DIV><DIV> TIMESTEP 2.5</DIV><DIV> TEMPERATURE 298</DIV><DIV> &NOSE</DIV><DIV> LENGTH 3 </DIV><DIV> YOSHIDA 3</DIV><DIV> TIMECON 1000</DIV><DIV> MTS 2</DIV><DIV> &END NOSE</DIV><DIV> &END MD</DIV><DIV> &PRINT</DIV></SPAN><SPAN class="q"><DIV> &FORCES ON</DIV><DIV> ADD_LAST NUMERIC </DIV><DIV> FILENAME __STD_OUT__</DIV><DIV> &END FORCES</DIV></SPAN><DIV> &END</DIV><DIV>&END MOTION</DIV><DIV><BR></DIV><DIV>Can you please post the full MOTION section?</DIV><DIV><SPAN class="e" id="q_1122a82614ad4f75_4"> <DIV><BR><DIV><DIV>On 25 Apr 2007, at 22:46, Nichols A. Romero wrote:</DIV><BR><BLOCKQUOTE type="cite">This is what I used. Have not tried it without the ADD_LAST NUMERIC.<BR><BR> &FORCES ON<BR> ADD_LAST NUMERIC <BR> FILENAME __STD_OUT__<BR> &END FORCES<BR><BR><BR><DIV><SPAN class="gmail_quote">On 4/25/07, <B class="gmail_sendername">Teodoro Laino</B> <<A href="mailto:teodor...@gmail.com" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)"> teodor...@gmail.com</A>> wrote:</SPAN><BLOCKQUOTE class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> <BR>Ciao Nichols,<BR><BR>If I use the following section it works: <BR><BR>&MOTION<BR> &MD<BR> ENSEMBLE NVE<BR> STEPS 100<BR> TIMESTEP 2.5<BR> TEMPERATURE 298<BR> &NOSE<BR> LENGTH 3<BR> YOSHIDA 3<BR> TIMECON 1000<BR> MTS 2<BR> &END NOSE <BR> &END MD<BR> &PRINT<BR> &FORCES<BR> FILENAME __STD_OUT__<BR> &END<BR> &END<BR>&END MOTION<BR><BR> Can we know PRECISELY how your MOTION section looks like?<BR>Beware if you use FORMAT DCD (that is implicitly binary) in the <BR>FORCES section of MOTION you will get for sure the error you were<BR>mentioning..<BR><BR>Cheers <BR>Teo<BR>On 25 Apr 2007, at 22:29, Nichols A. Romero wrote:<BR><BR>> This is a follow-up to an email that I posted yesterday and that <BR>> Fawzi replied to.<BR>><BR>> There are two places where one can print the forces to standard out. <BR>> &FORCE_EVAL&PRINT&FORCES<BR>> and<BR>> &MOTION&PRINT&FORCES<BR>><BR> > I've only manage to get the former one to print forces to std_out.<BR>> The latter<BR>> one always gives some I/O error. Just FYI. <BR>><BR>> --<BR>> Nichols A. Romero, Ph.D.<BR>> 1613 Denise Dr. Apt. D <BR>> Forest Hill, MD 21050<BR>> 443-567-8328 (C)<BR>> 410-306-0709 (O)<BR>><BR>> ><BR><BR><BR><BR><BR> <BR> <BR></BLOCKQUOTE></DIV></BLOCKQUOTE></DIV><BR></DIV><BR> </SPAN></DIV></DIV><BR> </BLOCKQUOTE></DIV><BR><BR clear="all"><BR>-- <BR>Nichols A. Romero, Ph.D.<BR>1613 Denise Dr. Apt. D<BR>Forest Hill, MD 21050<BR>443-567-8328 (C)<BR>410-306-0709 (O)<BR><BR> <BR> <BR></BLOCKQUOTE></DIV><BR></DIV></BODY></HTML>