[gmx-users] TEE-REX installation error

[Mark Abraham]

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