| 2:34:11 PM PDT - Thu, Apr 10th 2014 |
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Good afternoon everyone.
This is my first post, so, i hope anyone can help me!!!
I have been trying to install Nwchem in my desktop PC (AMD FX 8150, 16GB RAM DDR3) with intel compiler and MKL's math libraries, once established the environmental variables i compiled the code and it ended successfully, but when execute the binary, the following error shows up.
The parallel code is compiled with openmpi 1.8, also compiled with intel compiler.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
nwchem 00000000034C42C9 Unknown Unknown Unknown
nwchem 00000000034C2B9E Unknown Unknown Unknown
nwchem 000000000345BBC2 Unknown Unknown Unknown
nwchem 0000000003403C83 Unknown Unknown Unknown
nwchem 0000000003409F6B Unknown Unknown Unknown
libpthread.so.0 00002AF9F13B7BD0 Unknown Unknown Unknown
libmkl_def.so 00002AFA0430987F Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
nwchem 00000000034C42C9 Unknown Unknown Unknown
nwchem 00000000034C2B9E Unknown Unknown Unknown
nwchem 000000000345BBC2 Unknown Unknown Unknown
nwchem 0000000003403C83 Unknown Unknown Unknown
nwchem 0000000003409F6B Unknown Unknown Unknown
libpthread.so.0 00002B6A47CDFBD0 Unknown Unknown Unknown
libmkl_def.so 00002B6A5AC0987F Unknown Unknown Unknown
The next is the environmental variables that i used for the compilation:
setenv NWCHEM_TARGET LINUX64
setenv LARGE_FILES TRUE
setenv LIB_DEFINES -DDFLT_TOT_MEM=16777216
setenv TCGRSH /usr/bin/ssh
setenv NWCHEM_TOP /home/frank/bin/nwchem-6.3
setenv NWCHEM_TARGET LINUX64
setenv NWCHEM_MODULES all
setenv BLASOPT "-L/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64 -lmkl_core -lmkl_sequential -lmkl_intel_ilp64"
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv MPI_LOC /home/frank/bin/openmpi
setenv MPI_INCLUDE /home/frank/bin/openmpi/include
setenv MPI_LIB /home/frank/bin/openmpi/lib
setenv LIBMPI "-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
cd $NWCHEM_TOP/src
setenv FOPTIMIZE "-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops -unroll-aggressive"
setenv COPTIMIZE "-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops"
make nwchem_config
make -j4 FC=ifort
cd $NWCHEM_TOP/contrib
setenv FC=gfortran
./getmem.nwchem
Hope i made myself clear, and hope anyone can help me.
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