Hi Teo,<br><br>Thanks a lot for the help. It works well except the third individual output file is still empty even with applying FLUSH_SHOULD_FLUSH TRUE. It is probably because the third force_eva section is just a classic restraint to a bond to prevent it from breaking during MD runs. So its output may be too small to reach the size of the IO buffer in a noticeable time. In fact, I did similar runs before and never got this output in 12 hours (the walltime limit). Is there a way to overcome this problem?<br>
<br>Cheers,<br>Jun<br><br><br><div class="gmail_quote">On Thu, Dec 4, 2008 at 8:51 PM, Laino Teodoro <span dir="ltr"><<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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Dear Jun,<div><br></div><div>1) you don't see nothing in the individual .out files because the IO is buffered.</div><div>Depending on the size of the IO buffer on the machine that you are using it may take a WHILE</div>
<div>to see something in the output file.</div><div>If you want to flush you can play with this keyword: </div><div><a href="http://cp2k.berlios.de/manual/CP2K_INPUT/GLOBAL.html#desc_FLUSH_SHOULD_FLUSH" target="_blank">http://cp2k.berlios.de/manual/CP2K_INPUT/GLOBAL.html#desc_FLUSH_SHOULD_FLUSH</a></div>
<div><br></div><div>2) Switching to medium you are activating some print_key, in this case DIPOLE, which for the </div><div>specific force_eval you are using (MIXED) requires that DIPOLE has to be defined in all </div><div>
force_eval underneath. To skip this problem you can disable by hand the print_key DIPOLE:</div><div><a href="http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/MIXED/PRINT/DIPOLE.html" target="_blank">http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/MIXED/PRINT/DIPOLE.html</a></div>
<div><br></div><div>.....</div><div> &DIPOLE OFF</div><div> &END</div><div>.....</div><div><br></div><div>This will solve your issue.</div><div>Teo</div><div><div></div><div class="Wj3C7c"><div><br><div><div>
<div>On 4 Dec 2008, at 19:15, Jun Cheng wrote:</div><br><blockquote type="cite">Hi Teo,<br><br>I am very sorry about this. <br>The file (test.tgz) is uploaded in group files.<br>Thanks.<br><br>Jun<br><br><div class="gmail_quote">
On Thu, Dec 4, 2008 at 6:00 PM, Teodoro Laino <span dir="ltr"><<a href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com</a>></span> wrote:<br> <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br> and where is your input file?<br> What you describe has not too much sense..anyway..<br> Provide your input file and all files necessary to investigate the<br> problem (i.e. run it).<br> This is a general rule when asking for help, and I'm surprised to see<br>
that one has always to remind that.<br> Teo<br> <div><div></div><div><br> Jun wrote:<br> > Hi all,<br> ><br> > I updated my cp2k yesterday, and did some tests on mixed multi<br> > force_eva calcuations. I've got some problems on the outputs:<br>
> (i) When I used print_level low, the job got running. Everything<br> > looked fine except for the empty output files corresponding to the<br> > individual force_eva.(the overall output file, *ener file and *xyz<br>
> were fine).<br> > (ii) Then, I tried print_low medium. I got the individual output<br> > files, but the job stopped after initialization. The error message<br> > is:<br> > =============================================================<br>
> THERMOSTAT| Thermostat Info for PARTICLES<br> > THERMOSTAT| Type of thermostat Nose-<br> > Hoover-Chains<br> > THERMOSTAT| Nose-Hoover-Chain<br> > length 3<br>
> THERMOSTAT| Nose-Hoover-Chain time constant<br> > [ fs] 1000.00<br> > THERMOSTAT| Order of Yoshida<br> > integrator 3<br> > THERMOSTAT| Number of multiple time<br>
> steps 2<br> > THERMOSTAT| Initial Potential<br> > Energy 0.000000<br> > THERMOSTAT| Initial Kinetic<br> > Energy 0.000523<br>
> THERMOSTAT| End of Thermostat Info for PARTICLES<br> ><br> > ********************** begin of velocity initialization<br> > ***********************<br> > Initial<br> > Temperature 330.00<br>
> K<br> > COM velocity: 0.000000000000 0.000000000000<br> > 0.000000000000<br> > *********************** end of velocity initialization<br> > ************************<br> ><br> ><br>
> *** 17:07:15 WARNING in force_env_methods:mixed_energy_forces<br> > err=-300 ***<br> > *** ASSERTION (cond) failed at line 1203 Error (0.259964E-11)<br> > in ***<br> > *** computing numerical derivatives larger then<br>
> (0.100000E-11) . ***<br> > *<br> > *** 17:07:15 ERRORL2 in cp_result_methods:get_result_r1<br> > processor 0 ***<br> > *** err=-300 Trying to access result ([DIPOLE]) which was never<br>
> stored! ***<br> > *** /home/e89/e89/jc590/work/cp2k/makefiles/../src/<br> > cp_result_methods.F ***<br> > *** line<br> > 164 ***<br> > *<br>
><br> > ===== Routine Calling Stack =====<br> ><br> > 2 qs_mol_dyn_low<br> > 1 CP2K<br> > CP2K| Trying to access result ([DIPOLE]) which was never stored! /<br> > home/e89/e89/jc590/work/cp2k/makefiles/../src/cp_result_methods.F<br>
> line 164<br> > CP2K| Abnormal program termination, stopped by process number 0<br> > CP2K| Trying to access result ([DIPOLE]) which was never stored! /<br> > home/e89/e89/jc590/work/cp2k/makefiles/../src/cp_result_methods.F<br>
> line 164<br> > CP2K| Trying to access result ([DIPOLE]) which was never stored! /<br> > home/e89/e89/jc590/work/cp2k/makefiles/../src/cp_result_methods.F<br> > line 164<br> > CP2K| Abnormal program termination, stopped by process number 65<br>
> CP2K| Abnormal program termination, stopped by process number 64<br> > CP2K| Trying to access result ([DIPOLE]) which was never stored! /<br> > home/e89/e89/jc590/work/cp2k/makefiles/../src/cp_result_methods.F<br>
> line 164<br> > CP2K| Abnormal program termination, stopped by process number 14<br> > ===================================================================<br> ><br> > Does anyone know what is the problem? Any reply will be appreciated.<br>
><br> > Cheers,<br> > Jun<br> ><br> > P.S. I will upload my inputs if necessary.<br> ><br> > ><br> ><br> <br> <br> <br> </div></div></blockquote></div><br> <br> <br> <br></blockquote></div><br>
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