[gmx-users] file not found

2013-05-23 Thread Humayun Arafat
Hi, Gromacs install fails ta the make install command. This is the output. CMake Error at src/kernel/cmake_install.cmake:92 (FILE): file INSTALL cannot find /lus/scratch/mmm/gromacs-release-4-6/build_8.2/src/kernel/grompp. Call Stack (most recent call first): src/cmake_install.cmake:45

Re: [gmx-users] file not found

2013-05-23 Thread Humayun Arafat
, Humayun Arafat hasa...@gmail.com wrote: Hi, Gromacs install fails ta the make install command. This is the output. CMake Error at src/kernel/cmake_install.cmake:92 (FILE): file INSTALL cannot find /lus/scratch/mmm/gromacs-release-4-6/build_8.2/src/kernel/grompp. Call Stack (most

Re: [gmx-users] compile Gromacs using Cray compilers

2013-05-21 Thread Humayun Arafat
+mpi is available. Mark On Tue, May 21, 2013 at 12:40 AM, Humayun Arafat hasa...@gmail.com wrote: Hi Roland, I can actually try to solve some issues with Cray compiler if you can give me some idea what is needed. Currently I get error for the atomic.h inside thread_mpi. I

Re: [gmx-users] compile Gromacs using Cray compilers

2013-05-20 Thread Humayun Arafat
? Mark On Sat, May 18, 2013 at 12:01 AM, Humayun Arafat hasa...@gmail.com wrote: Hi, I need some help for the compilation of gromacs using Cray compilers(CCE). I can compile gromacs using GNU compilers but not using CCE. I am using gromacs 4.6 and cmake 2.8.4 on Cray XE6

Re: [gmx-users] compile Gromacs using Cray compilers

2013-05-20 Thread Humayun Arafat
and use cmake -DGMX_MPI=on by itself. That is mutually exclusive with thread mpi. Mark On Mon, May 20, 2013 at 5:01 PM, Humayun Arafat hasa...@gmail.com wrote: Hi, I tried different options. cmake -DGMX_MPI=ON/OFF .. cmake -DGMX_THREAD_MPI=OFF/ON .. I tried both of these two

Re: [gmx-users] compile Gromacs using Cray compilers

2013-05-20 Thread Humayun Arafat
and therefore you can't use any of the SIMD accelerated code. hence, the overall performance will be at least 3x lower than with a compiler that has decent SIMD instrinsics support. -- Szilárd On Mon, May 20, 2013 at 6:16 PM, Humayun Arafat hasa...@gmail.com wrote: Hi, I enabled mpich2

Re: [gmx-users] compile Gromacs using Cray compilers

2013-05-20 Thread Humayun Arafat
, 2013 at 5:09 PM, Roland Schulz rol...@utk.edu wrote: On Mon, May 20, 2013 at 1:23 PM, Humayun Arafat hasa...@gmail.com wrote: I am only interested in GPU code. Is there anyway I can just run this using cray compilers? Why do you want to use the cray compilers? As Mark said those aren't

[gmx-users] compile Gromacs using Cray compilers

2013-05-17 Thread Humayun Arafat
Hi, I need some help for the compilation of gromacs using Cray compilers(CCE). I can compile gromacs using GNU compilers but not using CCE. I am using gromacs 4.6 and cmake 2.8.4 on Cray XE6 After doing cmake, when I try to do make, I am getting this error. CC-20 craycc: ERROR File =