Dear Paolo,<br>I made the correction and recompiled. Regretfully, it fails with the same error.<br>Commenting the tqr input keyword it works, however much slower.<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from addusdens_r : error # 1<br> expected 360.00000000, found 180.00057894: wrong charge, increase ecutrho<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>Best regards<br>
Eduardo <br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>---------- Mensaje reenviado ----------<br>From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>><br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Date: Mon, 27 Jul 2009 18:45:53 +0200<br>Subject: Re: [Pw_forum] failure with npool<br>Eduardo Ariel Menendez Proupin wrote:<br>
1<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
from addusdens_r : error # 1<br>
expected 360.00000000, found 101.25021916: wrong charge<br>
</blockquote>
<br>
actually it looks like the charge is good: it is the test that is<br>
wrong! quick fix:<br>
<br>
diff -w -i -b -r1.37 PW/realus.f90<br>
1472c1472<br>
< USE mp_global, ONLY : intra_pool_comm<br>
---<br>
> USE mp_global, ONLY : intra_pool_comm, inter_pool_comm<br>
1526a1527<br>
> CALL mp_sum( charge , inter_pool_comm )<br>
<br>
P.<br>
-- <br>
Paolo Giannozzi, Democritos and University of Udine, Italy<br>
<br>
<br></blockquote></div><br>