<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>
<img src="http://mail.unist.ac.kr/mail/PutAck.jsp?ack_args=c2VudF9maWxlPW1iaGF0dDU0QHVuaXN0LmFjLmtyLy5TZW50LzE0MTk1NjEyODk5NDMuNjc5NjAudW5pc3Qmc2VuZF9kYXRlPTIwMTQxMjI2MTEzNDQ5JnN1YmplY3Q9V2h5IEkgY291bGQgbm90IHJ1biBTQ0YgY2FsY3VsYXRpb25zIGZvciBCZSBpbiBRdWFudHVtIEVzcHJlc3NvPw==&to_email=pw_forum@pwscf.org____________________________________________________________________________________________________________________________________" border="0" height="1" width="1">
<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
******************************************************************
</pre></div>
<br>
Enviado via UCSMail.<br>