Hi,
It needs to be on its own line prior to the void.
What will be in next version of GROMACS (2019.6 and 2020.1) is:
https://gerrit.gromacs.org/c/gromacs/+/15218/4/src/gromacs/pulling/pullutil.cpp
You don't need the #ifdef/#endif if you only care about compiling with ICC.
Roland
>
Hi Roland and others gmx-users,
I am also getting a similar compilation error regarding pullutil.cpp:
icpc: error #10106: Fatal error in
/opt/intel/compilers_and_libraries_2019.5.281/linux/bin/intel64/mcpcom,
terminated by floating point exception
compilation aborted for
Hi,
As a work-around it is possible to put "#pragma intel optimization_level 2" in
front pull_calc_coms in file src/gromacs/pulling/pullutil.cpp or use Intel
compiler 2019u4 which doesn't have the problem.
Lowering the optimization for the one function shouldn't have a significant
impact on
Dear Rajib,
Originally I have made too many irreversible changes to my ubuntu trying to
fit requirements, including nvidia cuda and openMPI. Hence segmentation
fault and system started crushing in general. Since then I re-installed
Ununtu, Intel drivers and libraries, newest version of cmake.
Here are some details I gathered over some time and how I overcame the
issue of *slow running gromacs* due to not using all threads in the intel
processor.
* Install according to following videos*
https://www.youtube.com/watch?v=vOJsmtFeSGk
https://www.youtube.com/watch?v=BZNzYt_DUB0
SIMD
Dear Gromacs-Users,
Is there any update on this issue? I have used the following flags for
version 2019.3
/apps/codes/cmake/3.15.4/bin/cmake ..
-DCMAKE_INSTALL_PREFIX=/opt/gromacs/2019.3 -DGMX_FFT_LIBRARY=fftw3
-DCMAKE_PREFIX_PATH=/apps/libs/fftw/3.3.8 -DBUILD_SHARED_LIBS=OFF
-DGMX_DOUBLE=ON
I have tried this command line:
sudo cmake .. -DBUILD_SHARED_LIBS=OFF -DGMX_FFT_LIBRARY=mkl
-DCMAKE_INSTALL_PREFIX=$installDir -DGMX_MPI=ON -DGMX_OPENMP=ON
-DGMX_CYCLE_SUBCOUNTERS=ON -DGMX_GPU=OFF -DGMX_SIMD=SSE2
-DCMAKE_C_COMPILER="/home/doroshl/apps/intel/bin/icc"
Hej,
I can't access the repository, so I can't say for certain what happened.
Can you share your cmake command line?
Cheers
Paul
On 07/10/2019 21:25, Lyudmyla Dorosh wrote:
Hello Gromacs Developers/Users,
I'm trying to install Gromacs-2019.3 on Intel Xeon W-2175 with Intel
compilers
Hello Gromacs Developers/Users,
I'm trying to install Gromacs-2019.3 on Intel Xeon W-2175 with Intel
compilers (+MKL+MPI).
First I compiled cmake with Intel compilers. All output files are attached.
cmake, make seemed to go ok, but all check test failed. What do I do wrong?
