Gaussian calculation using PBS-Script || Dr. Gaurav Jhaa

#CASTEP #dmol3 #nanomaterials #dft #dftcalculations #quantumchemistry #dftvideos #dfttutorials #materialsstudio #PES #Gaussian #Gaussview #spartan #forcite #quantumguruji #gauravjhaa #homolumo #dftstudy #pbs #PBSSCRIPT #HPC #dft
Gaussian, DFT Calculations, Quantum guruji, QG, DFT, geometry optimization, frequency calculation, vibrational analysis, homo-lumo, HOMO-LUMO gap, ESP calculations, electrostatic potential calculation, PES, potential energy surface calculations, gaussian calculations, DFT tutorials, Gauss view, molecular modeling, materials studio, CASTEP, DMol3, Forcite, Molecular dynamics, nanosheets, dmol3, docking, Gromac, Quantum espresso, materials studio tutorial, ESP calculations, CASTEP
_________________________________________________________________________
gauravjhaa.blo...
A PBS script is a text file that contains the information that PBS needs to set up the job, followed by the commands to be executed. In the PBS script, the lines beginning with “#PBS” are PBS directives that specify the resource requirements and various other attributes of the job. Note that the directives must come first in the script as any directives after the first executable statement are ignored. Since the R program we will be running doesn't require any interaction, we want to submit the job to the batch queue.
PBS Directive
What it does
#PBS -q batch
Specifies that the job be submitted to the batch queue
#PBS -l nodes=1:ppn=10
Requests 1 node and 10 processors per node
#PBS -l mem=64gb
Requests 64 GB of RAM
#PBS -l walltime=48:00:00
Sets max walltime for the job to 48 hours
#PBS -N myscript
Sets the name of the job as displayed by qstat
#PBS -o myscript.out
Sends standard output to myscript.out
#PBS -e myscript.err
Sends standard error to myscript.err
#PBS -j oe
Merge output and error files. Both streams will be merged, intermixed, as standard output.
#PBS -m abe
Sends email on job abort, begin, and end
#PBS -M [e-mail]
Specifies email address to which mail should be sent.
gauravjhaa.blo...

[@quantumguruji]

For Quantum Espresso: #!/bin/bash #PBS -l nodes=1:ppn=8 #PBS -N test #PBS -q default module load compilers/mpich/4.0.3 compilers/gnu/7.3.0 libs/OpenBLAS/0.3.21 export PATH=/apps/tools/espresso/7.0/bin:$PATH cd $PBS_O_WORKDIR inp=test.in mpirun -np 8 pw.x < $inp > ${inp%.in}.out exit 1

[@T75-n1m]

Can you please do the PBS job scheduler scripting for Quantum Espresso ?🙏🏻

[@quantumguruji]

#!/bin/bash #PBS -l nodes=1:ppn=8 #PBS -N test #PBS -q default module load compilers/mpich/4.0.3 compilers/gnu/7.3.0 libs/OpenBLAS/0.3.21 export PATH=/apps/tools/espresso/7.0/bin:$PATH cd $PBS_O_WORKDIR inp=test.in mpirun -np 8 pw.x < $inp > ${inp%.in}.out exit 1

[@T75-n1m]

@@quantumguruji Thankyou so much 🙏