<div dir="ltr"><div><div><div>Dear Paolo,<br></div> Thank you. The error always appears after some steps of scf before the calculation of forces. I changed the machine. And the job can run on another machine with the same input. So it is machine dependent.<br><br></div>Best regards,<br></div>Hongsheng</div><div class="gmail_extra"><br><div class="gmail_quote">2017-02-14 10:03 GMT+01:00 Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">If this happens during the calculation of forces, try the patch below.<br>
Otherwise it is impossible to say anything without an input and an<br>
output<br>
<br>
Paolo<br>
<br>
--- trunk/espresso/PW/src/force_<wbr>hub.f90 2016/09/12 16:34:38 12959<br>
+++ trunk/espresso/PW/src/force_<wbr>hub.f90 2017/02/07 14:22:26 13289<br>
@@ -466,11 +466,11 @@<br>
! wfatbeta(iwf,ih)*dbetapsi(ih,<wbr>ibnd)<br>
!<br>
IF ( mykey == 0 .AND. nh(nt) > 0 ) THEN<br>
- CALL ZGEMM('N','N',nwfcU, nb_e-nb_s+1, nh(nt), 1.0_dp, &<br>
- wfatdbeta, nwfcU, betapsi(1,nb_s), nh(nt), 1.0_dp,&<br>
+ CALL ZGEMM('N','N',nwfcU, nb_e-nb_s+1, nh(nt), (1.0_dp,0.0_dp), &<br>
+ wfatdbeta, nwfcU, betapsi(1,nb_s), nh(nt),(1.0_dp,0.0_dp), &<br>
dproj(1,nb_s), nwfcU)<br>
- CALL ZGEMM('N','N',nwfcU,nb_e-nb_s+<wbr>1, nh(nt), 1.0_dp, &<br>
- wfatbeta, nwfcU, dbetapsi(1,nb_s), nh(nt), 1.0_dp,&<br>
+ CALL ZGEMM('N','N',nwfcU,nb_e-nb_s+<wbr>1, nh(nt), (1.0_dp,0.0_dp), &<br>
+ wfatbeta, nwfcU, dbetapsi(1,nb_s), nh(nt),(1.0_dp,0.0_dp), &<br>
dproj(1,nb_s), nwfcU)<br>
END IF<br>
! end band parallelization - only dproj(1,nb_s:nb_e) are calculated<br>
<br>
Paolo<br>
<div class="HOEnZb"><div class="h5"><br>
On Thu, Feb 9, 2017 at 12:32 PM, Hongsheng Liu <<a href="mailto:lhs.happy2007@gmail.com">lhs.happy2007@gmail.com</a>> wrote:<br>
> Dear Matteo,<br>
> Thank you for your reply. I'm sorry for the unclarity of my problem. It<br>
> can work when lda_plus_u = .false.. I'm using PWSCF v.5.4.0. The error<br>
> always appears after some steps of scf (before convergency), before the<br>
> calculation of forces and stresses.<br>
><br>
> Best regards,<br>
> Hongsheng<br>
><br>
> 2017-02-09 9:54 GMT+01:00 Matteo Cococcioni <<a href="mailto:matteo@umn.edu">matteo@umn.edu</a>>:<br>
>><br>
>> Dear Hongshen,<br>
>><br>
>> does it work when lda_plus_u = .false.? from your email it is not clear<br>
>> whether the error is due to the +U part or not. also, are you using the<br>
>> latest version of the code or an older one? at what point of the calculation<br>
>> does the error appear? is it in the calculation of forces, stresses or<br>
>> before?<br>
>><br>
>> Matteo<br>
>><br>
>><br>
>> On Wed, Feb 8, 2017 at 5:49 PM, Hongsheng Liu <<a href="mailto:lhs.happy2007@gmail.com">lhs.happy2007@gmail.com</a>><br>
>> wrote:<br>
>>><br>
>>> Dear all,<br>
>>> I'm trying to do a geometry optimization for bulk magnetite with PBE+U.<br>
>>> The job succeeded with primitive cell (including 14 atoms), but failed with<br>
>>> conventional cell (including 56 atoms). The error message is shown below,<br>
>>> 'Fatal error in PMPI_Bcast: Other MPI error, error stack:<br>
>>> PMPI_Bcast(2434)........: MPI_Bcast(buf=0x998c5a0, count=3366,<br>
>>> MPI_DOUBLE_PRECISION, root=4, comm=0x84000002) failed<br>
>>> MPIR_Bcast_impl(1807)...:<br>
>>> MPIR_Bcast(1835)........:'<br>
>>><br>
>>> Similar question was asked before on pw_forum, but it seems no solution<br>
>>> till now.<br>
>>> My input is listed below,<br>
>>> &CONTROL<br>
>>> calculation = "vc-relax",<br>
>>> ......<br>
>>> /<br>
>>> &SYSTEM<br>
>>> ibrav = 1<br>
>>> A = 8.522631<br>
>>> nat = 56,<br>
>>> ntyp = 3,<br>
>>> ecutwfc = 42.0,<br>
>>> ecutrho = 340.0,<br>
>>> nspin = 2,<br>
>>> starting_magnetization(1) = 0,<br>
>>> starting_magnetization(2) = -0.25,<br>
>>> starting_magnetization(3) = 0.25,<br>
>>> occupations = 'smearing',<br>
>>> smearing = 'gaussian',<br>
>>> degauss = 0.0008,<br>
>>> lda_plus_u = .TRUE.<br>
>>> lda_plus_u_kind = 0<br>
>>> Hubbard_U(1) = 0,<br>
>>> Hubbard_U(2) = 3,<br>
>>> Hubbard_U(3) = 3,<br>
>>> /<br>
>>> .........<br>
>>> /<br>
>>> &CELL<br>
>>> cell_dofree = 'volume'<br>
>>> /<br>
>>> ......<br>
>>> K_POINTS automatic<br>
>>> 6 6 6 0 0 0<br>
>>><br>
>>> I appreciate any help!<br>
>>><br>
>>> ______________________________<wbr>_________________<br>
>>> Pw_forum mailing list<br>
>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
>><br>
>><br>
>><br>
>> ______________________________<wbr>_________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
><br>
><br>
><br>
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<br>
<br>
<br>
</div></div><span class="HOEnZb"><font color="#888888">--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
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</div></div></blockquote></div><br></div>