[gmx-users] Problem compiling Gromacs 5.1 with XL Compiler

[Jernej Zidar]

Hi,
  I am unable to compile Gromacs 5.1 using the XL compiler (version 12.1.0)
on our BlueGene/Q cluster.

  Before starting I set the relevant paths like so:
export PATH=/bgsys/drivers/ppcfloor/comm/xl/bin/:$PATH
export
LD_LIBRARY_PATH=/bgsys/drivers/ppcfloor/comm/xl/lib/:$LD_LIBRARY_PATH
export CXX=/bgsys/drivers/ppcfloor/comm/xl/bin/mpicxx
export CC=/bgsys/drivers/ppcfloor/comm/xl/bin/mpicc

  Gromacs is configured like so:
cmake ../gromacs-5.1 \
-DCMAKE_TOOLCHAIN_FILE=Platform/BlueGeneQ-static-XL-C \-DGMX_MPI=ON \
-DCMAKE_INSTALL_PREFIX=/home/ihpczidj/scratch/ \
-DGMX_BUILD_OWN_FFTW=ON -DGMX_BUILD_MDRUN_ONLY=ON

  The whole list of errors:
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
181.76: 1540-0063 (S) The text "m" is unexpected.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
201.79: 1540-0063 (S) The text "m" is unexpected.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
281.72: 1540-0063 (S) The text "m" is unexpected.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
302.75: 1540-0063 (S) The text "m" is unexpected.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
1472.77: 1540-0063 (S) The text "m" is unexpected.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
1486.80: 1540-0063 (S) The text "m" is unexpected.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
1575.73: 1540-0063 (S) The text "m" is unexpected.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
1589.76: 1540-0063 (S) The text "m" is unexpected.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
2810.92: 1540-0063 (S) The text "m" is unexpected.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
2824.95: 1540-0063 (S) The text "m" is unexpected.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
2904.88: 1540-0063 (S) The text "m" is unexpected.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
2918.91: 1540-0063 (S) The text "m" is unexpected.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
326.36: 1540-0274 (S) The name lookup for "gmx_simd_invsqrt_notmaskfpe_f"
did not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
541.15: 1540-0274 (S) The name lookup for "gmx_simd_inv_notmaskfpe_f" did
not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
688.15: 1540-0274 (S) The name lookup for "gmx_simd_inv_notmaskfpe_f" did
not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
999.37: 1540-0274 (S) The name lookup for "gmx_simd_inv_maskfpe_f" did not
find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
1031.32: 1540-0274 (S) The name lookup for "gmx_simd_invsqrt_notmaskfpe_f"
did not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
1080.31: 1540-0274 (S) The name lookup for "gmx_simd_invsqrt_notmaskfpe_f"
did not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
1120.34: 1540-0274 (S) The name lookup for "gmx_simd_inv_maskfpe_f" did not
find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
1174.41: 1540-0274 (S) The name lookup for "gmx_simd_inv_notmaskfpe_f" did
not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
1609.36: 1540-0274 (S) The name lookup for "gmx_simd_invsqrt_notmaskfpe_d"
did not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
1851.40: 1540-0274 (S) The name lookup for "gmx_simd_inv_maskfpe_d" did not
find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
1887.41: 1540-0274 (S) The name lookup for "gmx_simd_inv_notmaskfpe_d" did
not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
2036.40: 1540-0274 (S) The name lookup for "gmx_simd_inv_maskfpe_d" did not
find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
2072.41: 1540-0274 (S) The name lookup for "gmx_simd_inv_notmaskfpe_d" did
not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
2365.37: 1540-0274 (S) The name lookup for "gmx_simd_inv_maskfpe_d" did not
find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
2474.34: 1540-0274 (S) The name lookup for "gmx_simd_inv_maskfpe_d" did not
find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
2568.29: 1540-0274 (S) The name lookup for "gmx_simd_inv_maskfpe_d" did not
find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
2638.41: 1540-0274 (S) The name lookup for "gmx_simd_inv_notmaskfpe_d" did
not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
2942.36: 1540-0274 (S) The name lookup for
"gmx_simd_invsqrt_notmaskfpe_singleaccuracy_d" did not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
3157.15: 1540-0274 (S) The name lookup for
"gmx_simd_inv_notmaskfpe_singleaccuracy_d" did not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
3279.15: 1540-0274 (S) The name lookup for
"gmx_simd_inv_notmaskfpe_singleaccuracy_d" did not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
3552.37: 1540-0274 (S) The name lookup for
"gmx_simd_inv_maskfpe_singleaccuracy_d" did not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
3585.32: 1540-0274 (S) The name lookup for
"gmx_simd_invsqrt_notmaskfpe_singleaccuracy_d" did not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
3635.31: 1540-0274 (S) The name lookup for
"gmx_simd_invsqrt_notmaskfpe_singleaccuracy_d" did not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
3675.34: 1540-0274 (S) The name lookup for
"gmx_simd_inv_maskfpe_singleaccuracy_d" did not find a declaration.
"/home/ihpczidj/scratch/gromacs-5.1/src/gromacs/simd/simd_math.h", line
3730.41: 1540-0274 (S) The name lookup for
"gmx_simd_inv_notmaskfpe_singleaccuracy_d" did not find a declaration.
make[2]: ***
[src/gromacs/CMakeFiles/libgromacs.dir/listed-forces/bonded.cpp.o] Error 1
make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
make: *** [all] Error 2

  Any idea what could be causing this error? I was able to compile previous
versions of Gromacs (4.6.x, 5.0.y) on the same hardware without a problem.

Thanks,
Jernej