Re: [gmx-users] Error while re-compiling Gromacs 5.1.2 with GPU and gcc 5.3.1

2016-05-31 Thread Fabricio Cannini
Em 31-05-2016 17:25, Szilárd Páll escreveu: Hi, Just because gcc 5.3 and CUDA/nvcc 7.5 are in some Ubuntu repos (partner AFAIR), it does not mean they're automatically compatible. The NVIDIA documentation clearly indicates they're not. Surely the ubuntu cuda maintainers patched

Re: [gmx-users] Bash scripting and Gromacs

2016-04-26 Thread Fabricio Cannini
On 26-04-2016 10:33, James Starlight wrote: No, in my case it recognize ? like a ? in script I have for sim in ${HOME}/${tit}* ; do if [[ -d $sim ]]; then simulation=$(basename "$sim") cd ${sim} rm dd_dump_err*.pdb trjconv -s md_${tit}?.tpr -f md_${tit}?.trr -o

Re: [gmx-users] grid cell out of range

2015-12-09 Thread Fabricio Cannini
On 08-12-2015 16:56, Szilárd Páll wrote: Hi, First obvious thing: v4.6.1 is severely outdated, so is the compiler used, gcc 4.4. Does 4.6.7 compiled with something more recent reproduce the issue? No it doesn't, even with gcc 4.4 it runs fine, but the user requested this specfic version

Re: [gmx-users] Testing gromacs on IBM POWER8

2015-09-02 Thread Fabricio Cannini
On 27-08-2015 04:17, Mark Abraham wrote: Hi, I have no idea what you're trying to show with these graphs. Your vertical axis of time makes it looks like a 2.5 year old AMD chip is walking all over POWER8? Other points 1) GROMACS doesn't use configure or fortran, so don't mention that This is

Re: [gmx-users] Testing gromacs on IBM POWER8

2015-09-02 Thread Fabricio Cannini
On 27-08-2015 10:03, Szilárd Páll wrote: A few more things to add: - we don't have CPU SIMD kernels for Power8, so comparing the plain C kernels against AVX kernels on AMD is not exactly fair; That was our hypothesis after seeing the results. One of our goals was to assess the readiness of

[gmx-users] Testing gromacs on IBM POWER8

2015-08-25 Thread Fabricio Cannini
Hello there We've been testing gromacs-5.1-beta1 in an IBM POWER8. The input used is 'pme.mdp' within the .96 directory of the following benchmark: ftp://ftp.gromacs.org/pub/benchmarks/water_GMX50_bare.tar.gz The following link shows our results:

Re: [gmx-users] Compiling GMX for GPU

2015-06-30 Thread Fabricio Cannini
On 30-06-2015 18:45, Alex wrote: Hey Mark, Let me first try http://www.r-tutor.com/gpu-computing/cuda-installation/cuda7.0-ubuntu Somehow in a few tutorials people assumed that apt-get update/upgrade after installing that deb package would automatically install CUDA, which does not at all seem