<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><font face="Times New Roman" size="2">Sorry, Paolo, I just found its a problem of job submitting format. When I added 2>1&1 to the end of the command: mpirun -np 50 neb.x -inp ufu.neb.inp > ufu.neb.out, everything goes smoothly. Thank you for your time. </font></div><div><font face="Times New Roman" size="2"><br></font></div><div><font face="Times New Roman" size="2">Jibiao Li</font></div><div><div><br></div><div><br></div><div style="font-size: 12px;font-family: Arial Narrow;padding:2px 0 2px 0;">------------------ 原始邮件 ------------------</div><div style="font-size: 12px;background:#efefef;padding:8px;"><div><b>发件人:</b> "Quantum ESPRESSO users Forum" <p.giannozzi@gmail.com>;</div><div><b>发送时间:</b> 2021年8月30日(星期一) 凌晨2:04</div><div><b>收件人:</b> "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>;<wbr></div><div></div><div><b>主题:</b> Re: [QE-users] bugs in running NEB in QE 6.8</div></div><div><br></div><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>
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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></div>