Dear Mahesh, 1) Try dos2unix < input_file > new_input_file on the Qscript file to get rid of ^M at the end of each line
2) psuedo_dir = '/uhome/p032bmd/espresso/psuedopotential/' probably should be changed to pseudo_dir = '/uhome/p032bmd/espresso/pseudopotential/' 3) outdir = /uhome/p032bmd/espresso/' probably should be changed to outdir = '/uhome/p032bmd/espresso/' 4) Be 0.000000000 0.288675135 &! nbsp; 3.548485449 -> Be 0.000000000 0.288675135 3.548485449 5) 15 15 1 0 &nb! sp;0 0 -> 15 15 1 0 0 0 Hope this helps! Claudio On 26-Dec-14 00:34, BhattMahesh Datt wrote: Hi, 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: /opt/sge/default/spool/lion14/job_scripts/102: line 2: ^M: command not found /opt/sge/default/spool/lion14/job_scripts/102: line 10: ^M: command not found /opt/sge/default/spool/lion14/job_scripts/102: line 17: ^M: command not found /opt/sge/default/spool/lion14/job_scripts/102: line 18: /etc/profile^M: No such file or directory /opt/sge/default/spool/lion14/job_scripts/102: line 19: module: command not found /opt/sge/default/spool/lion14/job_scripts/102: line 21: ^M: command not found /opt/sge/default/spool/lion14/job_scripts/102: line 22: mpirun: command not found /opt/sge/defau! lt/spool/lion14/job_scripts/102: line 23: ^M: command not found AND -catch_rsh /opt/sge/default/spool/lion14/active_jobs/102.1/pe_hostfile lion14 lion14 lion14 lion14 lion14 lion14 lion14 lion14 lion14 lion14 lion14 lion14 Input file for Be: &control calculation = 'scf' restart_mode = 'from_scratch' psuedo_dir = '/uhome/p032bmd/espresso/psuedopotential/' outdir = /uhome/p032bmd/espresso/' / &system ibrav = 2 celldm(1) = 4.247 celldm(3) = 16.0 nat = 12 ntyp = 1 ecutwfc = 22.0 / &electrons / ATOMIC_SPECIES Be 1.0 Be.pbe-rrkjus.UPF ATOMIC_POSITIONS alat Be 0.000000000 -0.288675135 4.359667099 Be 0.000000000 0.288675135 &! nbsp; 3.548485449 Be 0.000000000 -0.288675135 2.754655986 Be 0.000000000 0.2886755135 1.965554700 Be 0.000000000 0.288675135 1.965554700 Be 0.000000000 -0.288675135 1.178901500 Be 0.000000000 0.288675135 0.392919700 Be 0.000000000 -0.288675135 -0.392919700 Be 0.000000000 0.2886755135 -1.178901500 Be 0.000000000 -0.288675135 -1.965554700 Be 0.000000000 0.288675135 -2.754655986 Be 0.000000000 -0.288675135 3.548485449 Be 0.000000000 0.288675135 -4.359667099 K-POINTS automatic 15 15 1 0 &nb! sp;0 0 Qscript file: #/bin/bash #$ -pe normal 12 #$ -q normal.q # Job title and working shell #$ -N qe_test #$ -l h_rt=168:00:00 #$ -S /bin/bash #$ -cwd # needs in # $NSLOTS # the number of tasks to be used # $TMPDIR/machines # a valid machiche file to be passed to mpirun # enables $TMPDIR/rsh to catch rsh calls if available . /etc/profile module load compat-openmpi-x86_64 PW=/uhome/p032bmd/espresso/5.0.2/bin/pw.x mpirun -machinefile $TMPDIR/machines -np $NSL! OTS $PW < Be_pw.in > Output Regards Mahesh Bhatt UNIST, Korea Enviado via UCSMail. -- ****************************************************************** 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 ****************************************************************** -- Enviado via UCSMail.
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