<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>