Re: [gmx-users] Building gromacs on CRAY XC40

On Mon, Oct 5, 2015 at 5:52 PM, Mark Abraham wrote: > Hi, > > Indeed, although having the craype-ivybridge module loaded (when perhaps it > was not loaded at CMake time) does not look like it would help. > That certainly does not look right (either), if the target is

Re: [gmx-users] Building gromacs on CRAY XC40

Hi, Often the XC40 has a different kind of login vs compute node. Here it looks like you have configured for the compute node, but are actually using a toolchain to build for the login node. Use the Cray MPI wrapper compiler configured to use gcc as its back end as the compiler to give to CMake,

Re: [gmx-users] Building gromacs on CRAY XC40

Hi, Indeed, although having the craype-ivybridge module loaded (when perhaps it was not loaded at CMake time) does not look like it would help. Mark On Mon, Oct 5, 2015 at 5:47 PM Szilárd Páll wrote: > On Mon, Oct 5, 2015 at 6:15 AM, kevin chen

Re: [gmx-users] Building gromacs on CRAY XC40

On Mon, Oct 5, 2015 at 6:15 AM, kevin chen wrote: > Dear Gromacs users, > > I am trying to build gromacs on our latest supercomputer CRAY XC40, but the > following errors using gcc and fftw. Here's my list of module loaded and > install script, can anyone give any

[gmx-users] Building gromacs on CRAY XC40

Dear Gromacs users, I am trying to build gromacs on our latest supercomputer CRAY XC40, but the following errors using gcc and fftw. Here's my list of module loaded and install script, can anyone give any instructions? =

Re: [gmx-users] Building gromacs on CRAY XC40

I am trying to install gromacs 5.0.5, and I did the following like you said: module load fftw module swap PrgEnv-cray PrgEnv-gnu ../../CMake/bin/cmake -DGMX_BUILD_SHARED_EXE=off .. (I had to build Cmake myself, since Cmake version installed on our supercomputer is 2.6 and I built Cmake for the

[gmx-users] Building gromacs on CRAY XC40

Dear Gromacs users, I am trying to build gromacs on our latest supercomputer CRAY XC40, but I am unable to do so because of lack of administrator privileges and different programming environment, w.r.t. my previous experience on tyrone supercomputers. I continuously get errors regarding something

Re: [gmx-users] Building gromacs on CRAY XC40

Hi, your not saying what version you are trying to install. Assuming 5.0.5 it should just work with cmake -DGMX_BUILD_SHARED_EXE=off .. Make sure to select GCC or ICC as compiler with a command such as (might be different on your machine) module swap PrgEnv-pgi PrgEnv-gnu If it still doesn't