Re: [gmx-users] gromacs 4.6.4 query

2014-02-13 Thread Chaitali Chandratre
Dear Sir, Thanks for your reply. With Change in host_config.h it worked fine. But It needed full Cuda folder to be copied into my home area. Can we compile gromacs-4.6.4 gpu version with *pgi* compiler? I* used below command :* /cmake-2.8.12.1/bin/cmake -DGMX_FFT_LIBRARY=mkl

Re: [gmx-users] gromacs 4.6.4 query

2014-02-13 Thread Mark Abraham
On Thu, Feb 13, 2014 at 9:03 AM, Chaitali Chandratre chaitujo...@gmail.comwrote: Dear Sir, Thanks for your reply. With Change in host_config.h it worked fine. But It needed full Cuda folder to be copied into my home area. Can we compile gromacs-4.6.4 gpu version with *pgi* compiler?

Re: [gmx-users] gromacs 4.6.4 query

2014-02-11 Thread Szilárd Páll
On Tue, Feb 11, 2014 at 6:12 AM, Chaitali Chandratre chaitujo...@gmail.com wrote: Dear Sir, Below is error message for gromacs-4.6.4 gpu enabled install: --- make error :

[gmx-users] gromacs 4.6.4 query

2014-02-10 Thread Chaitali Chandratre
Dear Sir, I have question w.r.t gromacs-4.6.4 installation with GPU support. I have installed non-GPU vesion(for 4.6.4) and it works fine. But while compiling with gpu (-DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/opt/CUDA-5.5) It gives compilation error. The node is having gpu card fermi and cuda5.5.

Re: [gmx-users] gromacs 4.6.4 query

2014-02-10 Thread Szilárd Páll
On Mon, Feb 10, 2014 at 1:27 PM, Chaitali Chandratre chaitujo...@gmail.com wrote: Dear Sir, I have question w.r.t gromacs-4.6.4 installation with GPU support. I have installed non-GPU vesion(for 4.6.4) and it works fine. But while compiling with gpu (-DGMX_GPU=ON

Re: [gmx-users] gromacs 4.6.4 query

2014-02-10 Thread Chaitali Chandratre
Dear Sir, Below is error message for gromacs-4.6.4 gpu enabled install: --- make error : [chaitalij@gpu4 build-gpu]$ make [ 0%] Building NVCC (Device) object