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<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/default/spool/lion14/job_scripts/102: line 23: ^M: command not found</div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;"><span style="font-weight: bold;">AND</span></div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div><div style="font-family: Dotum; font-size: 10pt;">-catch_rsh /opt/sge/default/spool/lion14/active_jobs/102.1/pe_hostfile</div><div style="font-family: Dotum; font-size: 10pt;">lion14</div><div style="font-family: Dotum; font-size: 10pt;">lion14</div><div style="font-family: Dotum; font-size: 10pt;">lion14</div><div style="font-family: Dotum; font-size: 10pt;">lion14</div><div style="font-family: Dotum; font-size: 10pt;">lion14</div><div style="font-family: Dotum; font-size: 10pt;">lion14</div><div style="font-family: Dotum; font-size: 10pt;">lion14</div><div style="font-family: Dotum; font-size: 10pt;">lion14</div><div style="font-family: Dotum; font-size: 10pt;">lion14</div><div style="font-family: Dotum; font-size: 10pt;">lion14</div><div style="font-fa
mily: Dotum; font-size: 10pt;">lion14</div><div style="font-family: Dotum; font-size: 10pt;">lion14</div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;"><span style="font-weight: bold;">Input file for Be:</span></div><div><div style="font-family: Dotum; font-size: 10pt;">&control</div><div style="font-family: Dotum; font-size: 10pt;">calculation = 'scf'</div><div style="font-family: Dotum; font-size: 10pt;">restart_mode = 'from_scratch'</div><div style="font-family: Dotum; font-size: 10pt;">psuedo_dir = '/uhome/p032bmd/espresso/psuedopotential/'</div><div style="font-family: Dotum; font-size: 10pt;">outdir = /uhome/p032bmd/espresso/'</div><div style="font-family: Dotum; font-size: 10pt;">/</div><div style="font-family: Dotum; font-size: 10pt;">&system</div><div style="font-family: Dotum; font-size: 10pt;">ibrav = 2</div><div style="font-family: Dotum; font-size: 10pt;">celldm(1) = 4.247</div><div style="font-family: Dotum; font-size: 10pt;">celldm(3) = 16.0</div><div style="font-family: Dotum; font-size: 10pt;">nat = 12</div><div style="font-family: Dotum; font-size: 10pt;">ntyp = 1</div><div style="font-family: Dotum; font-size: 10pt;">ecutwfc = 22.0</div><div style="font-family: Dotum; font-size: 10pt;">/</div><div style="font-family: Dotum; font-size: 10pt;">&electrons</div><div style="font-family: Dotum; font-size: 10pt;">/</div><div style="font-family: Dotum; font-size: 10pt;">ATOMIC_SPECIES</div><div style="font-family: Dotum; font-size: 10pt;">Be  1.0  Be.pbe-rrkjus.UPF</div><div style="font-family: Dotum; font-size: 10pt;">ATOMIC_POSITIONS alat</div><div style="font-family: Dotum; font-size: 10pt;">Be    0.000000000        -0.288675135          4.359667099</div><div style="font-family: Dotum; font-size: 10pt;">Be    0.000000000         0.288675135          3.548485449</div><div style="font-family: Dotum; font-size
: 10pt;">Be    0.000000000        -0.288675135          2.754655986</div><div style="font-family: Dotum; font-size: 10pt;">Be    0.000000000         0.2886755135         1.965554700</div><div style="font-family: Dotum; font-size: 10pt;">Be    0.000000000         0.288675135          1.965554700</div><div style="font-family: Dotum; font-size: 10pt;">Be    0.000000000        -0.288675135          1.178901500</div><div style="font-family: Dotum; font-size: 10pt;">Be    0.000000000         0.288675135          0.392919700</div><div style="font-family: Dotum; font-size: 10pt;">Be    0.000000000         -0.288675135        -0.392919700</div><div style="font-family: Dotum; font-size: 10pt;">Be    0.000000000          0.2886755135       -1.178901500</div><div style="font-family: Dotum; font-size: 10pt;">Be    0.000000000         -0.288675135        -1.965554700</div><div style="font-family: Dotum; font-size: 10pt;">Be    0.000000000          0.288675135        -2.754655986</div><div style="font-family: Dotum; font-size: 10pt;">Be    0.000000000         -0.288675135         3.548485449</div><div style="font-family: Dotum; font-size: 10pt;">Be    0.000000000          0.288675135         -4.359667099</div><div style="font-family: Dotum; font-size: 10pt;">K-POINTS automatic</div><div style="font-family: Dotum; font-size: 10pt;">15    15    1    0    0    0</div><div style="font-family: Dotum; font-size: 10
pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;"><span style="font-weight: bold;">Qscript file:</span></div><div style="font-family: Dotum; 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 $NSLOTS $PW < Be_pw.in > Output</div><div style="font-family: Dotum; font-size: 10pt;"><br></div></div></div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;">Regards</div><div style="font-family: Dotum; font-size: 10pt;">Mahesh Bhatt</div><div style="font-family: Dotum; font-size: 10pt;">UNIST, Korea</div><div style="font-family: Dotum; font-size: 10pt;"><br></div></div>
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