Editing Rungen (section)

== rungen ==

 #!/bin/bash
 ##########################################
 # Rodrigo García-Muelas @ iciq-Tgn       #
 # Created: Jan 11, 2013                  #
 # Edit 2 : Nov 17, 2017                  #
 ##########################################
 
 # Input ##################################   
 # 1 # name
 # 2 # queue id
 # 3 # number of processors
 # 4 # version
 ##########################################
 
 # To run in local, write on command line: mpirun -np 2 vasp                                       
 
 # tekla1, tekla2 or marenostrum ##########
 tk1=0 ; tk2=0 ; mar=0 ; csc=0 ; 
 case $2 in
  c|c0) queue=c0       ; tk1=1 ; procqueue=1  ;;
  q|q0) queue=q0       ; tk1=1 ; procqueue=4  ;;
  4)    queue=c4m8     ; tk2=1 ; procqueue=4  ;;
  8)    queue=c8m24    ; tk2=1 ; procqueue=8  ;;
  12)   queue=c12m48ib ; tk2=1 ; procqueue=12 ;;
  24)   queue=c24m128ib; tk2=1 ; procqueue=24 ;;
  16a)  queue=class_a  ; mar=3 ; procqueue=16 ; maxhours=71 ;; 
  16b)  queue=class_b  ; mar=3 ; procqueue=16 ; maxhours=47 ;; 
  16c)  queue=class_c  ; mar=3 ; procqueue=16 ; maxhours=23 ;; 
  16d)  queue=debug    ; mar=3 ; procqueue=16 ; maxhours=00 ;; 
  48a)  queue=class_a  ; mar=4 ; procqueue=48 ; maxhours=71 ;; 
  48b)  queue=class_b  ; mar=4 ; procqueue=48 ; maxhours=47 ;; 
  48c)  queue=class_c  ; mar=4 ; procqueue=48 ; maxhours=23 ;; 
  48d)  queue=debug    ; mar=4 ; procqueue=48 ; maxhours=01 ;;  
  *)    echo "Error in queue name!!! " ; exit ;; 
 esac
 
 # MOD should be 0 ########################
 let AAA=`expr $3 % $procqueue`
 #echo $AAA
 if [ 0 -ne $AAA ] ; then echo "Error in number of processors" ;  exit ; fi
 ##########################################
 
 # version
 
 if [ -z $4 ] ; then
   if   [ $mar = 1 ] ; then vaspversion="5.3.3"
   elif [  $2 =  4 ] ; then vaspversion="5.4.4"
   elif [  $2 =  8 ] ; then vaspversion="5.4.4"
   elif [  $2 = 12 ] ; then if [ $3 -gt 12 ] ; then vaspversion="5.3.5-IB" ; else vaspversion="5.4.4" ; fi
   elif [  $2 = 24 ] ; then if [ $3 -gt 24 ] ; then vaspversion="5.3.5-IB" ; else vaspversion="5.4.4" ; fi
   elif [ $tk1 = 1 ] ; then vaspversion="4.6"  
   elif [ $mar = 4 ] ; then vaspversion="vasp_std"  
   fi 
 else vaspversion=$4 ; fi
 
 # echo $1
 # echo $2
 # echo $3
 # echo $queue
 # echo "hola"
 # echo $AAA
 # echo $tk1
 # echo $tk2
 # echo $mar
 # echo $version
 
 ##########################################
 
 
 # queues of tekla1 #######################
 if [ $tk1 = 1 ] ; then mpi=_mpi ; 
 E=`pwd`; ofile=`echo $E/o_\\$JOB_NAME.\\$JOB_ID` ; efile=`echo $E/e_\\$JOB_NAME.\\$JOB_ID` ; 
 cat >run.sh<<!
 #!/bin/bash
 
 #$ -N $1
 
 #   pe request
 #$ -pe $queue $3
 #$ -M rgarcia@iciq.es
 #$ -o $ofile
 #$ -e $efile
 
 cd $E ; /home/rgarcia/bin/savecalc  
 /usr/bin/mpirun -np $3 -machinefile \$TMPDIR/machines /usr/local/bin/vasp ; rm CHG
 
 !
 fi
 ##########################################
 
 
 # queues of tekla2 #######################
 if [ $tk2 = 1 ] ; then mpi=_mpi ; cat >run.sh<<!
 #!/bin/bash
 ### SGE Parameters #######################
 #$ -S /bin/bash
 #$ -N $1
 #$ -cwd
 #$ -masterq $queue.q
 #$ -pe $queue$mpi $3
 #$ -m ae
 #$ -M rgarcia@iciq.es
 #$ -o o_\$JOB_NAME.\$JOB_ID
 #$ -e e_\$JOB_NAME.\$JOB_ID
 ### Load Environment Variables ###########
 . /etc/profile.d/modules.sh
 module load vasp/$vaspversion
 ### Run Job ##############################
 export OMP_NUM_THREADS=1
 echo \$PWD >> o_\$JOB_NAME.\$JOB_ID
 echo \$TMP >> o_\$JOB_NAME.\$JOB_ID
 ~/bin/savecalc ; mpirun -np \$NSLOTS vasp ; rm CHG
 !
 fi
 ##########################################
 
 
 # queues of Marenostrum 3 ################
 if [ $mar = 3 ] ; then cat >run.sh<<!
 #!/bin/bash
 #BSUB -J $1
 #BSUB -q $queue 
 #BSUB -n $3 
 #BSUB -W $maxhours:59
 #BSUB -o o_$1.%J
 #BSUB -e e_$1.%J
 #BSUB -u rgarcia@iciq.es
 #BSUB -R"span[ptile=16]"
 ### Load environment variables ###########
 module load VASP/$vaspversion
 ### Run job ##############################
 ~/bin/savecalc ; mpirun vasp.complex ; rm CHG
 !
 fi
 ##########################################
 
 # queues of Marenostrum 4 ################
 if [ $mar = 4 ] ; then cat >run.sh<<!
 #!/bin/bash    
 #SBATCH --qos=$queue   
 #SBATCH --time=$maxhours:59:00   
 #SBATCH --job-name=$1  
 #SBATCH --cpus-per-task=1  
 #SBATCH --tasks-per-node=48  
 #SBATCH --ntasks=$3   
 #SBATCH --output=o_$1.%j 
 #SBATCH --error=e_$1.%j 
    
 module load vasp/5.4.4 
 srun  /apps/VASP/5.4.4/INTEL/IMPI/bin/$vaspversion  
 
 !
 fi
 ##########################################