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
<[EMAIL PROTECTED]> 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
[EMAIL PROTECTED]
University of Bristol, UK.
_______________________________________________
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