[gmx-users] Re: problem with icc compiler

[Thomas Schlesier]

Could anybody reproduce that error or has an idea what is happening?
Or i am alone with that problem?
greetings
thomas


> Date: Fri, 5 Mar 2010 23:11:45 +0100
> From: Thomas Schlesier <schlesi at uni-mainz.de>
> Subject: [gmx-users] problem with icc compiler
> To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>
> Message-ID: <4B9181A1.7060106 at uni-mainz.de>
> Content-Type: text/plain; charset="ISO-8859-1"; format=flowed
> 
> 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
>