Re: [AMBER] compiling pmemd in amber9

From: David A Case <case.biomaps.rutgers.edu>
Date: Tue, 6 Dec 2011 08:41:06 -0500

On Tue, Dec 06, 2011, Vijay Manickam Achari wrote:
>
> ./configure linux_em64t ifort nopar
>
>
> this also fails to compile as below::
> .....
> .....
> .....
> /mnt/data/cluster/intel/mkl/10.0.010/lib/em64t/libmkl_intel_thread.a(vml_threading_templates.o): In function `mkl_vml_service_openmp_get_num_procs':
> _tmp/treading_linux32e_intel_thread/vml_threading_templates.c:(.text+0x5022): undefined reference to `omp_get_num_procs'
> /mnt/data/cluster/intel/mkl/10.0.010/lib/em64t/libmkl_intel_thread.a(mkl_threading.o): In function `MKL_Get_Max_Threads':
> __tmp_mkl_threading.c:(.text+0x55): undefined reference to `omp_in_parallel'
> __tmp_mkl_threading.c:(.text+0x77): undefined reference to `omp_get_max_threads'
> make[1]: *** [pmemd] Error 1
> make[1]: Leaving directory `/usr/local/amber9/src/pmemd/src'
> make: *** [all] Error 2
> ptmlxclus:/usr/local/amber9/src/pmemd # 

You should undefine MKL_HOME from your environment, to compile pmemd without
MKL support. Amber9 was released before MKL version 10 was, so things won't
necessarily work. Further, you don't get much speedup by using MKL anyway,
so the simplest thing is not to try.

...good luck....dac


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Received on Tue Dec 06 2011 - 06:00:02 PST
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