I tried to run a series of simulations using GROMACS 4.6.5 on MAC PRO in which intel composer_xe_2013 was installed. If I manually submit an individual job using commands in a terminal, I do not have any problems. However, If I want to submit a series of job using PERL scripts to run these commands, I always get the error message
dyld: Library not loaded: @rpath/libmkl_intel_lp64.dylib
The $DYLD_LIBRARY_PATH has been set and can be visited.
I do not know what is going wrong here. I read discussion at https://software.intel.com/en-us/forums/intel-math-kernel-library/topic/747922. I am not very sure how to set the library link properly. Do I need to recompile GROMACS or just simply set " link with libiomp5.dylib and mkl lib path" which was stated in above link? if I run "icc -o dgemm_example dgemm_example.c -L$MKLROOT/lib -Wl,-rpath,$MKLROOT/lib -Wl,-rpath,$MKLROOT/../compiler/lib -mkl " as suggested in that discussion, how do I backup the original setting in case I failed and had a chance to recover the original setting? Any further information and help would be sincerely appreciated.