From NWChem
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| 4:04:40 AM PDT - Mon, May 5th 2014 |
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hello... i am new user of NWCHEM.. I have install the softwere using following steps:
export NWCHEM_TOP=/home/sat/nwchem/nwchem-6.1
export NWCHEM_TARGET=LINUX
export ARMCI_NETWORK=MPI-TS
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/home/sat/libs/mpich2/mpich2-install/
export MPI_LIB=/home/sat/libs/mpich2/mpich2-install/lib
export MPI_INCLUDE=/home/sat/libs/mpich2/mpich2-install/include
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -lhwloc"
export NWCHEM_MODULES=all python
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export MRCC_THEORY=TRUE
export PYTHONHOME=/usr/lib/python2.7
export PYTHONVERSION=2.7
export USE_PYTHON64=y
export BLASOPT="-L/home/sat/libs/sca/scalapack-2.0.2/-libscalapack.a"
cd $NWCHEM_TOP/src
make nwchem_config
make clean
make CC=gcc FC=gfortran
Binary is formed... but when i try to run an example which is given in manual ie. geometry optimization of nitrogen,, it gives error..
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
- 0 0xB747F163
- 1 0xB747F800
- 2 0xB772A3FF
- 3 0xB75C6790
- 4 0xB75C8398
- 5 0xA3FC7AF in tcgi_alt_pbegin
- 6 0xA3FC821 in tcgi_pbegin
- 7 0xA3FE053 in pbeginf_
- 8 0x8106B5C in nwchem at nwchem.F:66
Segmentation fault (core dumped)
please help me to solve this problem...
thankyou in advance..
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