<div dir="ltr">     Dear Mahesh,<br>

    <br>

    1) Try dos2unix < input_file > new_input_file on the Qscript
    file to get rid of ^M at the end of each line<br>

    <br>

    2) psuedo_dir = '/uhome/p032bmd/espresso/psuedopotential/' probably
    should be changed to pseudo_dir =
    '/uhome/p032bmd/espresso/pseudopotential/'<br>

    <br>

    3) outdir = /uhome/p032bmd/espresso/' probably should be changed to
    outdir = '/uhome/p032bmd/espresso/'<br>

    <br>

    4) Be    0.000000000         0.288675135       &! nbsp;
     3.548485449  -> Be    0.000000000         0.288675135    
    3.548485449<br>

    <br>

    5) 15    15    1    0   &nb! sp;0    0  ->  15    15    1  
     0   0    0<br>

    <br>

    Hope this helps!<br>

    <br>

    Claudio<br>

    <br>

    
<div class="">On 26-Dec-14 00:34, BhattMahesh Datt
      wrote:<br>
    </div>

    
<blockquote cite="mid:1419561289943.67960.unist@unist.ac.kr" type="cite">
      <div style="font-size:10pt;font-family:Dotum">
        <div><br>
        </div>
        <div>Hi,</div>
        <div> </div>
        <div>I got the following two messages and could not run my job
          for Be. I am beginner for Quantum Espresso, so please help me
          by giving suggestion for correct input file and Qscript to run
          calculation. I am putting the input file and Qscript file for
          reference:</div>
        <div><br>
        </div>
        <div>/opt/sge/default/spool/lion14/job_scripts/102: line 2: ^M:
          command not found</div>
        <div>/opt/sge/default/spool/lion14/job_scripts/102: line 10: ^M:
          command not found</div>
        <div>/opt/sge/default/spool/lion14/job_scripts/102: line 17: ^M:
          command not found</div>
        <div>/opt/sge/default/spool/lion14/job_scripts/102: line 18:
          /etc/profile^M: No such file or directory</div>
        <div>/opt/sge/default/spool/lion14/job_scripts/102: line 19:
          module: command not found</div>
        <div>/opt/sge/default/spool/lion14/job_scripts/102: line 21: ^M:
          command not found</div>
        <div>/opt/sge/default/spool/lion14/job_scripts/102: line 22:
          mpirun: command not found</div>
        <div>/opt/sge/defau! lt/spool/lion14/job_scripts/102: line 23:
          ^M: command not found</div>
        <div style="font-size:10pt"><br>
        </div>
        <div style="font-size:10pt"><span style="font-weight:bold">AND</span></div>
        <div style="font-size:10pt"><br>
        </div>
        <div>
          <div style="font-size:10pt">-catch_rsh
            /opt/sge/default/spool/lion14/active_jobs/102.1/pe_hostfile</div>
          <div style="font-size:10pt">lion14</div>
          <div style="font-size:10pt">lion14</div>
          <div style="font-size:10pt">lion14</div>
          <div style="font-size:10pt">lion14</div>
          <div style="font-size:10pt">lion14</div>
          <div style="font-size:10pt">lion14</div>
          <div style="font-size:10pt">lion14</div>
          <div style="font-size:10pt">lion14</div>
          <div style="font-size:10pt">lion14</div>
          <div>lion14</div>
          <div style="font-size:10pt">lion14</div>
          <div style="font-size:10pt">lion14</div>
          <div style="font-size:10pt"><br>
          </div>
          <div style="font-size:10pt"><span style="font-weight:bold">Input file for Be:</span></div>
          <div>
            <div style="font-size:10pt">&control</div>
            <div style="font-size:10pt">calculation
              = 'scf'</div>
            <div style="font-size:10pt">restart_mode
              = 'from_scratch'</div>
            <div style="font-size:10pt">psuedo_dir
              = '/uhome/p032bmd/espresso/psuedopotential/'</div>
            <div style="font-size:10pt">outdir =
              /uhome/p032bmd/espresso/'</div>
            <div style="font-size:10pt">/</div>
            <div style="font-size:10pt">&system</div>
            <div style="font-size:10pt">ibrav = 2</div>
            <div style="font-size:10pt">celldm(1)
              = 4.247</div>
            <div style="font-size:10pt">celldm(3)
              = 16.0</div>
            <div style="font-size:10pt">nat = 12</div>
            <div style="font-size:10pt">ntyp = 1</div>
            <div style="font-size:10pt">ecutwfc =
              22.0</div>
            <div style="font-size:10pt">/</div>
            <div style="font-size:10pt">&electrons</div>
            <div style="font-size:10pt">/</div>
            <div style="font-size:10pt">ATOMIC_SPECIES</div>
            <div style="font-size:10pt">Be  1.0
               Be.pbe-rrkjus.UPF</div>
            <div style="font-size:10pt">ATOMIC_POSITIONS
              alat</div>
            <div style="font-size:10pt">Be  
               0.000000000        -0.288675135          4.359667099</div>
            <div style="font-size:10pt">Be  
               0.000000000         0.288675135       &! nbsp;
               3.548485449</div>
            <div style="font-size:10pt">Be    0.000000000        -0.288675135        
               2.754655986</div>
            <div style="font-size:10pt">Be  
               0.000000000         0.2886755135         1.965554700</div>
            <div style="font-size:10pt">Be  
               0.000000000         0.288675135          1.965554700</div>
            <div style="font-size:10pt">Be  
               0.000000000        -0.288675135          1.178901500</div>
            <div style="font-size:10pt">Be  
               0.000000000         0.288675135          0.392919700</div>
            <div style="font-size:10pt">Be  
               0.000000000         -0.288675135        -0.392919700</div>
            <div style="font-size:10pt">Be  
               0.000000000          0.2886755135       -1.178901500</div>
            <div style="font-size:10pt">Be  
               0.000000000         -0.288675135        -1.965554700</div>
            <div style="font-size:10pt">Be  
               0.000000000          0.288675135        -2.754655986</div>
            <div style="font-size:10pt">Be  
               0.000000000         -0.288675135         3.548485449</div>
            <div style="font-size:10pt">Be  
               0.000000000          0.288675135         -4.359667099</div>
            <div style="font-size:10pt">K-POINTS
              automatic</div>
            <div style="font-size:10pt">15    15  
               1    0   &nb! sp;0    0</div>
            <div><br>
            </div>
            <div style="font-size:10pt"><br>
            </div>
            <div style="font-size:10pt"><span style="font-weight:bold">Qscript file:</span></div>
            <div style="font-size:10pt"><br>
            </div>
            <div>
              <div>#/bin/bash</div>
              <div><br>
              </div>
              <div>#$ -pe normal 12</div>
              <div>#$ -q normal.q</div>
              <div># Job title and working shell</div>
              <div>#$ -N qe_test</div>
              <div>#$ -l h_rt=168:00:00</div>
              <div>#$ -S /bin/bash</div>
              <div>#$ -cwd</div>
              <div><br>
              </div>
              <div># needs in</div>
              <div>#   $NSLOTS</div>
              <div>#       the number of tasks to be used</div>
              <div>#   $TMPDIR/machines</div>
              <div>#       a valid machiche file to be passed to mpirun</div>
              <div>#   enables $TMPDIR/rsh to catch rsh calls if
                available</div>
              <div><br>
              </div>
              <div>. /etc/profile</div>
              <div>module load compat-openmpi-x86_64</div>
              <div>PW=/uhome/p032bmd/espresso/5.0.2/bin/pw.x</div>
              <div><br>
              </div>
              <div>mpirun -machinefile $TMPDIR/machines -np $NSL! OTS
                $PW < Be_pw.in > Output</div>
              <div style="font-size:10pt"><br>
              </div>
            </div>
          </div>
          <div style="font-size:10pt"><br>
          </div>
          <div style="font-size:10pt"><br>
          </div>
          <div style="font-size:10pt"><br>
          </div>
          <div style="font-size:10pt">Regards</div>
          <div style="font-size:10pt">Mahesh Bhatt</div>
          <div style="font-size:10pt">UNIST, Korea</div>
          <div style="font-size:10pt"><br>
          </div>
        </div>
      </div>
      <br>
      <br>
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      <br>
      Enviado via UCSMail.<br>
    </blockquote>

    <br>

    
<pre class="" cols="72">-- 
******************************************************************
Dr. Cláudio A. Perottoni

Universidade de Caxias do Sul
IMC - Instituto de Materiais Cerâmicos
Rua Irmão Moretto, 75 - CEP 95765-000
Bom Princípio - RS - Brasil
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</pre></div>

<br>
Enviado via UCSMail.<br>