I installed AMBER8 on Opteron Dual core, dual processor, Rocks cluster with the following options/libraries:
Compiler: Intel 9 Fortran and C++ compilers.
Blas Library: MKL8
MPI: MPICH2 compiled with Intel compiler.
During make serial, I got an
error for xterm library(libXt.so). Then found this lib's availability
at /usr/lib64/. But the makefile of amber8/src/leap/src/leap/ has
/usr/lib -lXt .. . I changed it to /usr/lib64
After this I built both serial and parallel AMBER executables successfully.
But when I execute with the following:
mpirun -np 4 /usr/bin/numactl -c0-1 $AMBERHOME/amber8/exe/sander ...input file parameters
Note: Numactl is used to bind the processes to particular processors for better performance.
symbol lookup error: undefined symbol: __intel_cpu_indicator
I guessed, this might relate to MKL library.
During 'make' it was taking MKL lib*.so files from $MKL_HOME/lib/32 (in config.h file).
Changed $MKL_HOME/lib/32 to $MKL_HOME/lib/64 since the arch is AMD64 opteron. But it is giving incompatible -
I'm not getting why this error is coming.
Any help for this will be appreciated.
Thanks & Regards,