To run cp2k starting a configuration (not from previous ab initio), do we need relax the configuration firstly and then introduce a small amount random distortions to the position as cpmd does. Even though to obtain a fully equilibrated velocity for system takes time(0.5ps?). Actually we should not be very worried about the energy conservation, you see the last 1000 steps of my *.ener file, which seems ok. A drift 0.008 Ry/192 is still physical, isn't it? Can you draw some lines related to the optimizing procedure to the equilibrium state for cp2k MD user? Sincerely, Yunfeng <div class="gmail_quote">On Thu, Apr 24, 2008 at 6:56 PM, Axel <<a href="mailto:akoh...@gmail.com">akoh...@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 yunfeng, have you run that input without a thermostat? does it conserve energy, i think not. you need to fix that first. remember the GI-GO principle. your timestep of 1fs is very "ambitious" for water without any constraints or fudging with masses. cheers, axel <div class="Ih2E3d"> On Apr 24, 7:20 pm, "LIANG Yunfeng" <<a href="mailto:liangy...@gmail.com">liangy...@gmail.com</a>> wrote: > Wow, I'm the first guy! > > Attached are the *.ener file. I thought the input file (attached in the > previous email) has already contained full information. If necessary, I'll > send you the coordinates(thanks for your correction) as well. Thanks! > > Sincerely, Yunfeng > </div><div><div></div><div class="Wj3C7c">> On Thu, Apr 24, 2008 at 4:38 PM, Teo <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> wrote: > > > Dear Yunfeng, > > > since you deleted the "coordinations" (?!?) we can practically do > > NOTHING. > > Anyway I suspect that your system is blowing up.. I mean.. your scf is > > becoming more and > > more difficult to converge.. probably the problems are really the > > coordinates (is this what you call coordinations ??).. > > > Since you are the first in so many years to observe something like > > that.. please consider the idea that it could be > > due to your errors. > > Or possibly due to kind of miscompilation of the buggy winner prize > > PGI compiler. > > > Can you post coordinates as well? or at least the .ener file? > > Thanks, > > Teo > > > On Apr 25, 12:20 am, "LIANG Yunfeng" <<a href="mailto:liangy...@gmail.com">liangy...@gmail.com</a>> wrote: > > > See attachment. I just deleted the coordinations. > > > > Sincerely, Yunfeng > > > > On Thu, Apr 24, 2008 at 4:13 PM, Matt W <<a href="mailto:MattWa...@gmail.com">MattWa...@gmail.com</a>> wrote: > > > > > How much input/output information are you using? > > > > > Matt > > > > > On Apr 24, 11:06 pm, "LIANG Yunfeng" <<a href="mailto:liangy...@gmail.com">liangy...@gmail.com</a>> wrote: > > > > > Dear Axel, > > > > > > it is only a water system. For a small system(with 16 molecules), you > > > > will > > > > > only see it (the consuming time increase) after 5000 step(5ps), and > > > > becoming > > > > > apparent after 10,000 steps. For a large system(with 192 molecules), > > you > > > > can > > > > > see it around 500 steps. Well, nothing serious...The architecture is > > amd > > > > > machine with infiniband and pgi compiler. > > > > > > Sincerely, Yunfeng > > > > > > On Wed, Apr 23, 2008 at 11:20 AM, Axel <<a href="mailto:akoh...@gmail.com">akoh...@gmail.com</a>> wrote: > > > > > > > On Apr 23, 12:00 pm, "LIANG Yunfeng" <<a href="mailto:liangy...@gmail.com">liangy...@gmail.com</a>> > > wrote: > > > > > > > Dear All, > > > > > > > > Have you everyone notice the consuming time for Quickstep is > > > > increasing > > > > > > as > > > > > > > the MD is propagating with the time? > > > > > > > no. i don't see this. can you provide an > > > > > > input example... > > > > > > > cheers, > > > > > > axel. > > > > > > > > I guess there will be a way to solve... > > > > > > > > Sincerely, Yunfeng > > > > 192H2O-md.inp > > > 2KDownload > > > </div></div>> 192H2O-md-1.ener > 328KDownload <div><div></div><div class="Wj3C7c"> </div></div></blockquote></div>