[gmx-users] TEE-REX installation error

[TJ Piggot]

Thanks for the answer, configuring with --enable-mpi solves the problem.

Just to note it was not totally clear from the TEE-REX documentation that 
this had to be the case, however suppose i should have thought about it and 
realised replica exchange is usually ran on more than one processor!

Tom

--On Tuesday, June 10, 2008 02:14:40 +1000 Mark Abraham 
<Mark.Abraham at anu.edu.au> wrote:

> TJ Piggot wrote:
>> Hi,
>>
>> I am trying to install the TEE-REX patch for gromacs 3.3.1 and am
>> getting the following make error:
>>
>> cc -DHAVE_CONFIG_H -I. -I. -I../../src -I../../include
>> -DGMXLIBDIR=\"/home/tp1821/Gromacs/teerex/share/top\" -O3
>> -fomit-frame-pointer -finline-functions -Wall -Wno-unused
>> -funroll-all-loops -MT gmx_parallel_3dfft.lo -MD -MP -MF
>> .deps/gmx_parallel_3dfft.Tpo -c gmx_parallel_3dfft.c -o
>> gmx_parallel_3dfft.o
>> if /bin/sh ../../libtool --mode=compile cc -DHAVE_CONFIG_H -I. -I.
>> -I../../src  -I../../include
>> -DGMXLIBDIR=\"/home/tp1821/Gromacs/teerex/share/top\"   -O3
>> -fomit-frame-pointer -finline-functions -Wall -Wno-unused
>> -funroll-all-loops -MT qm_gaussian.lo -MD -MP -MF
>> ".deps/qm_gaussian.Tpo" -c -o qm_gaussian.lo qm_gaussian.c; \
>> then mv -f ".deps/qm_gaussian.Tpo" ".deps/qm_gaussian.Plo"; else rm -f
>> ".deps/qm_gaussian.Tpo"; exit 1; fi
>> if /bin/sh ../../libtool --mode=compile cc -DHAVE_CONFIG_H -I. -I.
>> -I../../src  -I../../include
>> -DGMXLIBDIR=\"/home/tp1821/Gromacs/teerex/share/top\"   -O3
>> -fomit-frame-pointer -finline-functions -Wall -Wno-unused
>> -funroll-all-loops -MT gmx_fft_fftw3.lo -MD -MP -MF
>> ".deps/gmx_fft_fftw3.Tpo" -c -o gmx_fft_fftw3.lo gmx_fft_fftw3.c; \
>> then mv -f ".deps/gmx_fft_fftw3.Tpo" ".deps/gmx_fft_fftw3.Plo"; else rm
>> -f ".deps/gmx_fft_fftw3.Tpo"; exit 1; fi
>> cc -DHAVE_CONFIG_H -I. -I. -I../../src -I../../include
>> -DGMXLIBDIR=\"/home/tp1821/Gromacs/teerex/share/top\" -O3
>> -fomit-frame-pointer -finline-functions -Wall -Wno-unused
>> -funroll-all-loops -MT teerex.lo -MD -MP -MF .deps/teerex.Tpo -c
>> teerex.c -o teerex.o
>> teerex.c: In function `init_TEEREX':
>> teerex.c:167: warning: implicit declaration of function `MPI_Gather'
>> teerex.c:167: error: `MPI_FLOAT' undeclared (first use in this function)
>> teerex.c:167: error: (Each undeclared identifier is reported only once
>> teerex.c:167: error: for each function it appears in.)
>> teerex.c:167: error: `MPI_COMM_WORLD' undeclared (first use in this
>> function)
>> teerex.c:244: warning: implicit declaration of function `MPI_Barrier'
>
> These are occurring because teerex.c is expecting to be part of an MPI
> installation of GROMACS, and yours isn't. Thus either the installation
> documentation of TEE-REX, or your following of it, is suspect :-) I know
> nothing about TEE-REX, but your first move after checking their
> documentation again should be a "make distclean" and then to reconfigure
> GROMACS with the --enable-mpi flag.
>
> Mark
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----------------------
TJ Piggot
t.piggot at bristol.ac.uk
University of Bristol, UK.