[gmx-users] Installating GROMACS with MPI

[pojeda at icp.uni-stuttgart.de]

Hi,

I am installing GROMACS with the mpi option. There is some problem with the
flags of pgcc. The version of pgcc is

pgcc 7.0-5 64-bit target on x86-64 Linux.

and that of gromacs gromacs-4.5-beta2.

I can remove the flags by hand but I dont know if this procedure will
modify the performance of GROMACS.


thanks in advance for your help.

Here it is the error message:






/bin/sh ../../../../libtool --tag=CC   --mode=compile mpicc
-DHAVE_CONFIG_H -I. -I../../../../src -I/usr/include/libxml2
-I../../../../include -DGMXLIBDIR=\"/home/fb18/pojeda/bin/share/top\"
-I/home/fb18/pojeda/bin/include   -MT nb_kernel400_x86_64_sse.lo -MD -MP
-MF .deps/nb_kernel400_x86_64_sse.Tpo -c -o nb_kernel400_x86_64_sse.lo
nb_kernel400_x86_64_sse.c
 mpicc -DHAVE_CONFIG_H -I. -I../../../../src -I/usr/include/libxml2
-I../../../../include -DGMXLIBDIR=\"/home/fb18/pojeda/bin/share/top\"
-I/home/fb18/pojeda/bin/include -MT nb_kernel400_x86_64_sse.lo -MD -MP
-MF .deps/nb_kernel400_x86_64_sse.Tpo -c nb_kernel400_x86_64_sse.c -o
nb_kernel400_x86_64_sse.o
pgcc-Error-Unknown switch: -MT
pgcc-Error-Unknown switch: -MP
pgcc-Error-Unknown switch: -MF
make[3]: *** [nb_kernel400_x86_64_sse.lo] Error 1
make[3]: Leaving directory
`/gpfs/home02/fb18/pojeda/gromacs-4.5-beta2/src/gmxlib/nonbonded/nb_kernel_x86_64_sse'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory
`/gpfs/home02/fb18/pojeda/gromacs-4.5-beta2/src/gmxlib/nonbonded'
make[1]: *** [all-recursive] Error 1
make[1]: Leaving directory
`/gpfs/home02/fb18/pojeda/gromacs-4.5-beta2/src/gmxlib'
(cd ./src/mdlib && make ; exit 0)
make[1]: Entering directory
`/gpfs/home02/fb18/pojeda/gromacs-4.5-beta2/src/mdlib'
/bin/sh ../../libtool --tag=CC   --mode=compile mpicc -DHAVE_CONFIG_H -I.
-I../../src -I/usr/include/libxml2 -I../../include
-DGMXLIBDIR=\"/home/fb18/pojeda/bin/share/top\"
-I/home/fb18/pojeda/bin/include   -MT calcmu.lo -MD -MP -MF
.deps/calcmu.Tpo -c -o calcmu.lo calcmu.c
 mpicc -DHAVE_CONFIG_H -I. -I../../src -I/usr/include/libxml2
-I../../include -DGMXLIBDIR=\"/home/fb18/pojeda/bin/share/top\"
-I/home/fb18/pojeda/bin/include -MT calcmu.lo -MD -MP -MF
.deps/calcmu.Tpo -c calcmu.c -o calcmu.o
pgcc-Error-Unknown switch: -MT
pgcc-Error-Unknown switch: -MP
pgcc-Error-Unknown switch: -MF
make[1]: *** [calcmu.lo] Error 1