[gmx-users] problem with icc compiler

[Thomas Schlesier]

Hi,
i observed the following problem. if i simulate water (spc or tip4p) 
with gromacs 4.0.5 i get with v-rescale or berendsen thermostat the 
wrong temperature (ref_t = 300K -> average around 425K, in about 1-2ps), 
but only in serial, not in parallel runs.
non-water molecules or nose-hoover thermostat make no problems.
see also http://lists.gromacs.org/pipermail/gmx-users/2010-March/049248.html
for mdp and log file.

gromacs was compiled with the following comands:
and in the file 'configure' all '-lmkl' were deleted (don't ask me why, 
i don't really understand that stuff, the command were from our previous 
phd student).

./configure CC="icc" CPPFLAGS="-I/share/apps/intel/mkl/10.0.011/include"
LDFLAGS="-L/share/apps/intel/mkl/10.0.011/lib/em64t
-lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64
-lmkl_sequential -lmkl_core -Wl,--end-group -lpthread" --with-fft=mkl
--prefix="/share/apps/gromacs/4.0.5"
make
make install
make clean
./configure CC="icc" CPPFLAGS="-I/share/apps/intel/mkl/10.0.011/include"
LDFLAGS="-L/share/apps/intel/mkl/10.0.011/lib/em64t
-lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64
-lmkl_sequential -lmkl_core -Wl,--end-group -lpthread" --with-fft=mkl
--prefix="/share/apps/gromacs/4.0.5" --enable-mpi --disable-nice
--program-suffix=_mpi
make mdrun
make install-mdrun

for gromacs 4.0.5 i used the icc 9.1.046 compiler.

i also tried gromacs 4.0.7 with icc 9.1.046 and icc 10.1.008 with spc 
water, v-rescale thermostat.
-> serial: too high temperature 425K iso 300K
-> parallel: no problems
with non-water (mesitylene) i have no problem in serial.

the problem does not come from grompp because i can use same tpr-file 
for serial and parallel runs with the above results.

if someone needs more informations about this please tell me.

greetings
thomas