forked from doitnowgroup/SubmitScripts
-
Notifications
You must be signed in to change notification settings - Fork 0
Expand file tree
/
Copy pathorca-ompi-iqtc04.sub
More file actions
61 lines (56 loc) · 2.03 KB
/
orca-ompi-iqtc04.sub
File metadata and controls
61 lines (56 loc) · 2.03 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
#!/bin/bash
##########################################
# SGE options and parameters
##########################################
# (1) Name of the job
#$ -N XRQTC.Orca_B3LYP-12
# (2) Requested resources
# Parallel Environment and number of cores
#$ -pe omp* 12
# Queue
#$ -q iqtc04.q
# Shell
#$ -S /bin/bash
# (3) Output files
#$ -cwd
#$ -o orca-XRQTC.Orca_B3LYP-12.out
#$ -e orca-XRQTC.Orca_B3LYP-12.err
# (4) Remove the first '#' of the following 2 lines if you want to receive an email when the job ends.
##$ -m e
##$ -M [email protected]
##########################################
# User environment.
##########################################
# Load the modules needed
. /etc/profile.d/modules.sh
module load orca
##########################################
# Copying files needed
##########################################
# We copy the inputs to the directory where the jobs will run
cd $TMPDIR
cp $HOME/bench/Orca/XRQTC.Orca_B3LYP/input/* .
# --------------> ATENCIO <-------------------
# Cal posar % pal nprocs $NSLOTS dins de l.input!
# en les seguents linies es modifica en funcio del PE
mv XRQTC.Orca_B3LYP.inp XRQTC.Orca_B3LYP.inp.1
echo "% pal nprocs $NSLOTS
end" > XRQTC.Orca_B3LYP.inp.0
cat XRQTC.Orca_B3LYP.inp.0 XRQTC.Orca_B3LYP.inp.1 > XRQTC.Orca_B3LYP.inp
rm XRQTC.Orca_B3LYP.inp.*
##########################################
# Run the job
##########################################
export P4_RSHCOMMAND=ssh
export OMP_NUM_THREADS=1
/aplic/ORCA/2.7.0b/ompi-1.4.2/orca XRQTC.Orca_B3LYP.inp > XRQTC.Orca_B3LYP.out
##########################################
# Copy the results to our home directory
##########################################
mkdir -p $HOME/bench/Orca/XRQTC.Orca_B3LYP/OUT/orca
cp -r $TMPDIR $HOME/bench/Orca/XRQTC.Orca_B3LYP/OUT/orca/
##########################################
# Temps dels resultats
##########################################
TEMPS=$(cat XRQTC.Orca_B3LYP.out | grep Time: | awk '{print$3}')
echo "$NSLOTS $TEMPS" >> $HOME/bench/Orca/XRQTC.Orca_B3LYP/benchmark-ompi-XRQTC.Orca_B3LYP.dat