Re: [AMBER] 'undefined reference to MPI::...' error messages when compiling Amber 12 on CentOS 6 for "-mpi -cuda"

From: Frank Thommen <>
Date: Fri, 05 Jul 2013 17:57:05 +0200

On 05.07.13 14:31, Tru Huynh wrote:
> On Fri, Jul 05, 2013 at 11:45:07AM +0200, Frank Thommen wrote:
>> Hi,
>> when doing `make install` (after `./configure -mpi -cuda gnu`) on our
>> cluster (LSF running on CentOS 6.2), I'm getting the following error
>> (only the lines for the last compilation block are shown):
> If the LSF MPI version is based on OpenMPI, you can try to fix your config.h
> PMEMD_CU_LIBS=./cuda/cuda.a -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib -lcurand -lcufft -lcudart
> changed to:
> PMEMD_CU_LIBS=./cuda/cuda.a -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib -lcurand -lcufft -lcudart -lmpi_cxx
> and run make once more.

Hmm. There is no such library in our Platform MPI's lib directory but I
did a - hopefully educated - guess and added "-lmpiCC" instead. Now
pmemd.cuda.MPI builds fine. However we haven't tested if it also works ;-)

Thanks a lot for your help.


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Received on Fri Jul 05 2013 - 09:00:03 PDT
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