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
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