'''[[File:vasp_logo.png|349x192pxnone|alt=Vasp|none349x192px]]'''
/snufs/apps/vasp/5.3.5/intelmpi/vasp.sdb.nc
'''List of Queues'''
Current configuration is as below we can optimize more later.
* serial_short ( 1 Core, Sandybridge
* serial_long ( 1 Core ) , Sandybridge
* short_sdb ( 4 to 8 ) High Priority, Sandybridge
* med_sdb ( 8 to 64 ) High Priority , Sandybridge
* high_mem ( 16 to 128 ) High Priority, Hashwell High Memory
* med_hsw ( 8 to 64) High Priority , Hashwell
* gpu ( 16 to 16 )
* long_sdb ( 8 t0 128) Low priority, Premptable, SandyBridge
* long_high_mem ( 8 to 128) Low priority, Premptable , Hashwell High Memory
* long_hsw ( 8 to 128) Low priority, Premptable, Hashwell
'''Explanation is given below in Blue. '''
#!/bin/bash #BSUB -J Vaspp_benchnew <span style="color: #00ccff;">(Name of Job )</span> #BSUB -n 64 <span style="color: #00ccff;">( Number of cores requested from Scheduler )</span> #BSUB -q high_mem <span style="color: #00ccff;">( Name of the queue )</span> #BSUB -e error.%J <span style="color: #00ccff;">( Error File will in the name of error.JOBID )</span> #BSUB -o out.%J <span style="color: #00ccff;">( Output file will be in name of out.JOBID)</span> #BSUB -R "span[ptile=16]" MPI=64 <span style="color: #00ccff;">( Number of cores to submit Job on )</span> PPN=16 <span style="color: #00ccff;">( Processor tasks per node )</span> MYDIR=$(pwd) EXE EXE=/snufs/apps/vasp/5.3.5/intelmpi/vasp.hw <span style="color: #00ccff;">( Executable path choose as per the processor architecture)</span> export I_MPI_DAPL_PROVIDER=ofa-v2-mlx4_0-1 export I_MPI_FABRICS=shm:dapl export I_MPI_FALLBACK=0 export export OMP_NUM_THREADS=1 export FORT_BUFFERED=yes export I_MPI_PIN_PROCESSOR_LIST=0-15 rm rm -f host.list cat $LSB_DJOB_HOSTFILE > ./host.list env env > log.env mpiexec mpiexec.hydra -np $MPI -f ./host.list -genvall -ppn $PPN $EXE > $MYDIR/vasp.out 2>&1