<p dir="ltr">OK. Maybe your cell has higher symmetry (e.g. cubic or orthorhombic) than mine. I had cp_fm_cholesky_decompose type problems with NPT_F combined with SYMMETRY MONOCLINIC in one of my previous calculations, and I solved the problem by setting SYMMETRY to NONE. I thought you had the same problem. It's good to know NPT_F works with other cell symmetries.</p>
<p dir="ltr">SL</p>
<div class="gmail_extra"><br><div class="gmail_quote">On 7 March 2017 at 21:14, Wei Lai <span dir="ltr"><<a href="mailto:wei.w...@gmail.com" target="_blank">wei.w...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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<span><br><br>On Tuesday, March 7, 2017 at 5:00:07 AM UTC-5, S Ling wrote:</span><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><span><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>
</span><div><br><div class="gmail_quote"><span>On 7 Mar 2017 04:51, "Wei Lai" <<a rel="nofollow">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 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 rel="nofollow">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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