<div dir="ltr"><div>It works for me</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Aug 28, 2021 at 8:45 AM Jibiao Li <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><font size="2" face="Arial">Dear QE developer,</font></div><div><font size="2" face="Arial"><br></font></div><div><font size="2" face="Arial">Here I am reporting a bug in neb. It exits in QE6.8 and the developer version rather than the old versions. The problem is the output file stopped at the first iteration and did not get updated, though the calculations were still running. Moreover, the processes can not be killed by the command "kill" +PID. What's the way out?</font></div><div><font size="2" face="Arial">(I am using the latest oneAPI environment for the FORTRAN compiler and parallel environment . )<br></font></div><div><font size="2" face="Arial"><br></font></div><div><span style="font-family:Arial;font-size:small">... ...</span></div><div><font size="2" face="Arial"> string_method = neb </font></div><font size="2" face="Arial"> restart_mode = from_scratch <br> opt_scheme = broyden <br> num_of_images = 9 <br> nstep_path = 198 <br> CI_scheme = auto <br> first_last_opt = T <br> use_freezing = F <br> ds = 1.0000 a.u. <br> k_max = 0.7000 a.u. <br> k_min = 0.1000 a.u. <br> suggested k_max = 0.6169 a.u. <br> suggested k_min = 0.0881 a.u. <br> path_thr = 0.0500 eV / A <br> <br></font><div><font size="2" face="Arial"> ------------------------------ iteration 1 ------------------------------ <br></font></div><div><font size="2" face="Arial"> tcpu = 0.6 self-consistency for image 1<br></font></div><div><font size="2" face="Arial"><br></font></div><div><font size="2" face="Arial"><br></font></div><div><font size="2" face="Arial"><span style="color:rgb(153,51,102)">ufu.neb.inp:</span></font></div><div><font face="Arial"><span style="color:rgb(153,51,102)"><font size="2">BEGIN
<br>BEGIN_PATH_INPUT <br>&PATH <br> restart_mode = 'from_scratch', <br> string_method = 'neb', <br> nstep_path = 198, <br> ds = 1.D0, <br> opt_scheme = 'broyden', <br> first_last_opt = .TRUE., <br> num_of_images = 9, <br> k_max = 0.7D0, <br> k_min = 0.1D0, <br> CI_scheme = 'auto', <br>/ <br>END_PATH_INPUT <br>BEGIN_ENGINE_INPUT <br>&CONTROL <br> prefix = 'ufu', <br> outdir = './', <br> pseudo_dir = '/home/jibiaoli/pseudo/PAW' , <br>/ <br>&SYSTEM <br> ibrav = 6, <br> celldm(1) = 19.312063827, <br> celldm(3) = 2.4, <br> nat = 48, <br> ntyp = 3, <br> ecutwfc = 45 , <br> ecutrho = 491 , <br> input_dft = 'sla+pw+ggx+vdw1' , <br> occupations = 'smearing' , <br> degauss = 0.02D0 , <br> smearing = 'methfessel-paxton' , <br>/ <br>&ELECTRONS <br> electron_maxstep = 299, <br> mixing_beta = 0.2D0 , <br> diagonalization = 'david' , <br>/ <br>ATOMIC_SPECIES <br> O 15.99900 O.pbe-n-kjpaw_psl.1.0.0.UPF <br> H 1.00790 H.pbe-kjpaw_psl.1.0.0.UPF <br> Li 6.94100 Li.pbe-sl-kjpaw_psl.1.0.0.UPF <br>BEGIN_POSITIONS <br>FIRST_IMAGE <br>ATOMIC_POSITIONS angstrom <br>H 1.7032500000 2.6019899930 8.7397927326 <br>O 1.7032500000 3.4065000000 8.1600637482 <br>H 1.7032500000 4.2110100070 8.7397927326 <br>Li 0.0000945099 -0.0671745047 6.8706341140 <br>Li 0.1189610012 3.4065000000 6.9025883303 <br>Li 0.0000945099 6.8801745047 6.8706341140 <br>Li 3.4064054901 -0.0671745047 6.8706341140 <br>Li 3.2875389988 3.4065000000 6.9025883303 <br>Li 3.4064054901 6.8801745047 6.8706341140 <br>Li 6.8130000000 -0.0092361609 6.8724083106 <br>Li 6.8130000000 3.4065000000 6.9029237449 <br>Li 6.8130000000 6.8222361609 6.8724083106 <br>Li 1.7032500000 1.6321265359 5.0173582231 <br>Li 1.7032500000 5.1808734641 5.0173582231 <br>Li 1.7032500000 8.5162500000 5.0640857671 <br>Li 5.0786783791 1.7203557491 5.1167513492 <br>Li 5.0786783791 5.0926442509 5.1167513492 <br>Li 5.1162073197 8.5162500000 5.0650139710 <br>Li 8.5473216209 1.7203557491 5.1167513492 <br>Li 8.5473216209 5.0926442509 5.1167513492 <br>Li 8.5097926803 8.5162500000 5.0650139710 <br>Li 0.0000000000 0.0000000000 3.4065000000 0 0 0 <br>Li 0.0000000000 3.4065000000 3.4065000000 0 0 0 <br>Li 0.0000000000 6.8130000000 3.4065000000 0 0 0 <br>Li 3.4065000000 0.0000000000 3.4065000000 0 0 0 <br>Li 3.4065000000 3.4065000000 3.4065000000 0 0 0 <br>Li 3.4065000000 6.8130000000 3.4065000000 0 0 0 <br>Li 6.8130000000 0.0000000000 3.4065000000 0 0 0 <br>Li 6.8130000000 3.4065000000 3.4065000000 0 0 0 <br>Li 6.8130000000 6.8130000000 3.4065000000 0 0 0 <br>Li 1.7032500000 1.7032500000 1.7032500000 0 0 0 <br>Li 1.7032500000 5.1097500000 1.7032500000 0 0 0 <br>Li 1.7032500000 8.5162500000 1.7032500000 0 0 0 <br>Li 5.1097500000 1.7032500000 1.7032500000 0 0 0 <br>Li 5.1097500000 5.1097500000 1.7032500000 0 0 0 <br>Li 5.1097500000 8.5162500000 1.7032500000 0 0 0 <br>Li 8.5162500000 1.7032500000 1.7032500000 0 0 0 <br>Li 8.5162500000 5.1097500000 1.7032500000 0 0 0 <br>Li 8.5162500000 8.5162500000 1.7032500000 0 0 0 <br>Li 0.0000000000 0.0000000000 0.0000000000 0 0 0 <br>Li 0.0000000000 3.4065000000 0.0000000000 0 0 0 <br>Li 0.0000000000 6.8130000000 0.0000000000 0 0 0 <br>Li 3.4065000000 0.0000000000 0.0000000000 0 0 0 <br>Li 3.4065000000 3.4065000000 0.0000000000 0 0 0 <br>Li 3.4065000000 6.8130000000 0.0000000000 0 0 0 <br>Li 6.8130000000 0.0000000000 0.0000000000 0 0 0 <br>Li 6.8130000000 3.4065000000 0.0000000000 0 0 0 <br>Li 6.8130000000 6.8130000000 0.0000000000 0 0 0 <br>INTERMEDIATE_IMAGE <br>ATOMIC_POSITIONS angstrom <br>H 4.1880286210 4.2303611703 9.1648473150 <br>O 3.4059936087 3.7135636395 8.8787627733 <br>H 2.6243240118 4.2314069085 9.1636936586 <br>Li 0.0015350623 0.0042154632 6.8580126560 <br>Li -0.0798460756 3.4008324529 6.8242103879 <br>Li 0.0020913327 6.8089091857 6.8876707504 <br>Li 3.4065308337 -0.0630190645 6.8500462444 <br>Li 3.4066274524 3.3070893499 7.0061364927 <br>Li 3.4065037515 6.8846349854 6.8416610168 <br>Li 6.8114362533 0.0042482546 6.8580497403 <br>Li 6.8930292978 3.4007964966 6.8241014552 <br>Li 6.8109262564 6.8088847720 6.8877383018 <br>Li 1.7029437256 1.6988797250 5.0687235469 <br>Li 1.7063000500 5.0983186318 5.1038437734 <br>Li 1.6911399936 8.5090607992 5.0791124289 <br>Li 5.1101414293 1.6988428867 5.0686918751 <br>Li 5.1067369440 5.0983439681 5.1037686027 <br>Li 5.1218619226 8.5090656953 5.0790587690 <br>Li 8.5163339760 1.6872654558 5.0552704570 <br>Li 8.5163314435 5.1307764554 5.0744493612 <br>Li 8.5162568364 8.5108246112 5.0819676798 <br>Li 0.0000000000 0.0000000000 3.4065000000 0 0 0 <br>Li 0.0000000000 3.4065000000 3.4065000000 0 0 0 <br>Li 0.0000000000 6.8130000000 3.4065000000 0 0 0 <br>Li 3.4065000000 0.0000000000 3.4065000000 0 0 0 <br>Li 3.4065000000 3.4065000000 3.4065000000 0 0 0 <br>Li 3.4065000000 6.8130000000 3.4065000000 0 0 0 <br>Li 6.8130000000 0.0000000000 3.4065000000 0 0 0 <br>Li 6.8130000000 3.4065000000 3.4065000000 0 0 0 <br>Li 6.8130000000 6.8130000000 3.4065000000 0 0 0 <br>Li 1.7032500000 1.7032500000 1.7032500000 0 0 0 <br>Li 1.7032500000 5.1097500000 1.7032500000 0 0 0 <br>Li 1.7032500000 8.5162500000 1.7032500000 0 0 0 <br>Li 5.1097500000 1.7032500000 1.7032500000 0 0 0 <br>Li 5.1097500000 5.1097500000 1.7032500000 0 0 0 <br>Li 5.1097500000 8.5162500000 1.7032500000 0 0 0 <br>Li 8.5162500000 1.7032500000 1.7032500000 0 0 0 <br>Li 8.5162500000 5.1097500000 1.7032500000 0 0 0 <br>Li 8.5162500000 8.5162500000 1.7032500000 0 0 0 <br>Li 0.0000000000 0.0000000000 0.0000000000 0 0 0 <br>Li 0.0000000000 3.4065000000 0.0000000000 0 0 0 <br>Li 0.0000000000 6.8130000000 0.0000000000 0 0 0 <br>Li 3.4065000000 0.0000000000 0.0000000000 0 0 0 <br>Li 3.4065000000 3.4065000000 0.0000000000 0 0 0 <br>Li 3.4065000000 6.8130000000 0.0000000000 0 0 0 <br>Li 6.8130000000 0.0000000000 0.0000000000 0 0 0 <br>Li 6.8130000000 3.4065000000 0.0000000000 0 0 0 <br>Li 6.8130000000 6.8130000000 0.0000000000 0 0 0 <br>LAST_IMAGE <br>ATOMIC_POSITIONS angstrom <br>H 5.1097500000 4.2107968180 8.7400241937 <br>O 5.1097500000 3.4065000000 8.1600376966 <br>H 5.1097500000 2.6022031820 8.7400241937 <br>Li 0.0000000000 -0.0092349236 6.8725299952 <br>Li 0.0000000000 3.4065000000 6.9028611154 <br>Li 0.0000000000 6.8222349236 6.8725299952 <br>Li 3.4065972434 -0.0671808805 6.8707740388 <br>Li 3.5253810253 3.4065000000 6.9027103228 <br>Li 3.4065972434 6.8801808805 6.8707740388 <br>Li 6.8129027566 -0.0671808805 6.8707740388 <br>Li 6.6941189747 3.4065000000 6.9027103228 <br>Li 6.8129027566 6.8801808805 6.8707740388 <br>Li 1.7343390531 1.7204130087 5.1167734558 <br>Li 1.7343390531 5.0925869913 5.1167734558 <br>Li 1.6967519133 8.5162500000 5.0649404073 <br>Li 5.1097500000 1.6320458311 5.0174213869 <br>Li 5.1097500000 5.1809541689 5.0174213869 <br>Li 5.1097500000 8.5162500000 5.0642051386 <br>Li 8.4851609469 1.7204130087 5.1167734558 <br>Li 8.4851609469 5.0925869913 5.1167734558 <br>Li 8.5227480867 8.5162500000 5.0649404073 <br>Li 0.0000000000 0.0000000000 3.4065000000 0 0 0 <br>Li 0.0000000000 3.4065000000 3.4065000000 0 0 0 <br>Li 0.0000000000 6.8130000000 3.4065000000 0 0 0 <br>Li 3.4065000000 0.0000000000 3.4065000000 0 0 0 <br>Li 3.4065000000 3.4065000000 3.4065000000 0 0 0 <br>Li 3.4065000000 6.8130000000 3.4065000000 0 0 0 <br>Li 6.8130000000 0.0000000000 3.4065000000 0 0 0 <br>Li 6.8130000000 3.4065000000 3.4065000000 0 0 0 <br>Li 6.8130000000 6.8130000000 3.4065000000 0 0 0 <br>Li 1.7032500000 1.7032500000 1.7032500000 0 0 0 <br>Li 1.7032500000 5.1097500000 1.7032500000 0 0 0 <br>Li 1.7032500000 8.5162500000 1.7032500000 0 0 0 <br>Li 5.1097500000 1.7032500000 1.7032500000 0 0 0 <br>Li 5.1097500000 5.1097500000 1.7032500000 0 0 0 <br>Li 5.1097500000 8.5162500000 1.7032500000 0 0 0 <br>Li 8.5162500000 1.7032500000 1.7032500000 0 0 0 <br>Li 8.5162500000 5.1097500000 1.7032500000 0 0 0 <br>Li 8.5162500000 8.5162500000 1.7032500000 0 0 0 <br>Li 0.0000000000 0.0000000000 0.0000000000 0 0 0 <br>Li 0.0000000000 3.4065000000 0.0000000000 0 0 0 <br>Li 0.0000000000 6.8130000000 0.0000000000 0 0 0 <br>Li 3.4065000000 0.0000000000 0.0000000000 0 0 0 <br>Li 3.4065000000 3.4065000000 0.0000000000 0 0 0 <br>Li 3.4065000000 6.8130000000 0.0000000000 0 0 0 <br>Li 6.8130000000 0.0000000000 0.0000000000 0 0 0 <br>Li 6.8130000000 3.4065000000 0.0000000000 0 0 0 <br>Li 6.8130000000 6.8130000000 0.0000000000 0 0 0 <br>END_POSITIONS <br>K_POINTS automatic <br> 4 4 1 0 0 0 <br>END_ENGINE_INPUT <br>END</font></span><span style="color:rgb(153,51,102)"><font size="2"><br></font></span></font></div><font size="2" face="Arial"><br></font><div><hr style="margin:0px 0px 10px;border-width:0px 0px 1px;border-top-style:initial;border-right-style:initial;border-left-style:initial;border-top-color:initial;border-right-color:initial;border-left-color:initial;border-bottom-style:solid;border-bottom-color:rgb(228,229,230);height:0px;line-height:0;padding:20px 0px 0px;width:50px" align="left"><div style="color:rgb(0,0,0)"><div><i><font size="2" face="Arial" color="#0000ff"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font size="2" face="Arial" color="#0000ff"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font size="2" face="Arial" color="#0000ff"><b>Yangtze Normal University</b></font></i></div><div><i><font size="2"><font face="Arial" color="#0000ff"><b><span style="text-align:left;text-transform:none;line-height:21px;text-indent:0px;letter-spacing:normal;font-variant:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;float:none;background-color:transparent">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></i></div><div><i><font size="2" face="Arial" color="#0000ff"><b>Email: <a href="mailto:jibiaoli@yznu.edu.cn" target="_blank">jibiaoli@yznu.edu.cn</a>, <a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>, <a href="mailto:jibiao.li@hotmail.com" target="_blank">jibiao.li@hotmail.com</a></b></font></i></div>
</div></div>_______________________________________________<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>