<div dir="ltr">Dear Juerg and SL,<div><br></div><div>Our high performance computation center just underwent maintenance today and it seemed the problem went away.  I don't know why but thanks for your help and suggestion.</div><div><br></div><div>BTW, I think setting SYMMETRY just adds a constraint and I can use both NPT_F and setting SYMMETRY to something other than "NONE".</div><div><br></div><div>Wei<br><br>On Tuesday, March 7, 2017 at 5:00:07 AM UTC-5, S Ling wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><p dir="ltr">Hi</p>
<p dir="ltr">Yes, NPT_F works with non-local van der Waals functionals. You didn't provide your input, but I suspect you set SYMMETRY to something other than NONE in the &CELL subsection, which is not allowed in NPT_F simulations.</p>
<p dir="ltr">SL</p>
<div><br><div class="gmail_quote">On 7 Mar 2017 04:51, "Wei Lai" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Kt9-rauIDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">wei....@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear cp2k users and developers,<div><br></div><div>I am wondering if non-local vdw functionals (e.g. optB88, rvv10) are compatible with NPT_F ensemble.  I tried both of these functionals and got stuck on the second timestep, without giving any warning/error message.  When I switched to NVT ensemble, everything worked just fine.</div><div><br></div><div>Regards, Wei</div></div>

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