TDDFT optimization error.

[Bikash Patra]

Dear all,

I am trying to do a tddft optimization. I took the Pyridine example from here -

https://nwchemgit.github.io/Excited-State-Calculations.html. I am getting some error. I attached my output file.

with regards,

Bikash.

NISER, India

[Edoardo Aprà]

This is likely to be caused by an incorrect choice of the BLAS libraries during the NWChem installation

https://nwchemgit.github.io/Compiling-NWChem.html#optimized-math-libraries

Do you have access to the settings used for the NWChem installation you are using?

[Bikash Patra]

The following settings are used to install nwchem -

export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=/apps/scratch/compile/anand/nwchem-6.8-source
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python venus"
export LARGE_FILES=TRUE
export ARMCI_NETWORK=OPENIB
export IB_INCLUDE=/usr/include
export IB_LIB=/usr/lib64
export IB_LIB_NAME="-libumad -libverbs -lpthread"
export MSG_COMMS=MPI
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/apps/compilers/intel-2018u3/impi/2018.3.222/intel64
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-lmpifort -lmpi -lmpigi -ldl -lrt -lpthread"
export FC=ifort
export CC=icc
export MKLLIB=/apps/compilers/intel-2018u3/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64
export MKLINC=/apps/compilers/intel-2018u3/compilers_and_libraries_2018.3.222/linux/mkl/include
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export USE_PYTHON64=y
export PYTHONLIBTYPE=so
export HAS_BLAS=yes
export BLAS_SIZE=4
export BLASOPT="-L$MKLLIB -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export LAPACK_LIBS="-L$MKLLIB -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export SCALAPACK_SIZE=4
export SCALAPACK="-L$MKLLIB -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_lp64 -lpthread -lm"
export USE_64TO32=y
export MRCC_METHODS= TRUE

source setting.sh
cd src/
make nwchem_config
make FC=ifort >& make.log&
tail -f make.log

Do I need to change something here?

Thanks,

Bikash

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[Edoardo Aprà]

I was not able to spot any problem in your settings.

The only issue is that you could have skipped the step

 make 64_to_32

Is this the case? Please do the following

 cd $NWCHEM_TOP/src

 rm -f 64_to_32

 make 64_to_32

 make FC=ifort

[Bikash Patra]

Thanks for your reply and suggestion.

Now the calculations are running fine.

with regards,

Bikash.

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