#!/bin/bash

 # DIRAC=/opt/chemsoft/DIRAC-12.7-Source
 # DIRAC=/opt/DIRACseri/DIRAC-12.7-Source  # D800
   DIRAC=/soft/DIRAC-19.0-Source    #D800-10

 export MKL_NUM_THREADS=1
 export MKL_DYNAMIC="FALSE"
 export OMP_NUM_THREADS=1
 export OMP_DYNAMIC="FALSE"
 task=$l


 $DIRAC/build/pam --mpirun=/opt/openmpi/bin/mpirun   --mpi=1  --aw=4096 --mw=2048  --inp=Cd.inp --mol=Cd.mol  --get="MRCONEE MDCINT MDPROP"



#!/bin/bash

 #export PATH=$PATH:/opt/chemsoft/MRCCpara/MRCC2015
 #export PATH=$PATH:/opt/mrcc2015
  export PATH=$PATH:/soft/MRCC2020/MRCCMP

 export OMP_NUM_THREADS=1
 export OMP_STACKSIZE=6144M

 source /opt/intel/bin/ifortvars.sh intel64
 source /opt/intel/bin/iccvars.sh intel64
 export MATH_ROOT='/opt/intel/composerxe/mkl'


 #/soft/MRCC2020/MRCCMP/dirac_mointegral_export

  OUT=Cd.out
  /soft/MRCC2020/MRCCMP/dmrcc >>$OUT
  

