Thank you Karol for your response. I tried one test run for bwccsd but I found the following error:
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O cc-pvdz 6 14 3s2p1d
H cc-pvdz 3 5 2s1p
------------------------------------------------------------------------
tce_input: unknown directive 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
21: bwccsd
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
Following is my compilation script. Please tell me what modification is needed.
- !/bin/bash
export NWCHEM_TOP=/home/gh404/Nwchem-6.5
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=OPENIB
export LARGE_FILES=TRUE
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/cm/shared/apps/openmpi/intel/64/1.6.5
export MPI_LIB=$MPI_LOC/lib64
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
export NWCHEM_MODULES="all drdy"
export MRCC_METHODS=y
cd src
- make realclean &>make.log
make nwchem_config
export FC=ifort
export F77=ifort
export CC=icc
make
Thank you in advance.
Anup
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