Hi,
Thanks for the feed-backs.
Yes, I could build gmx 2019 on a hosts running with nvidia driver 4.10
Tamas
On 01/14/2019 09:06 PM, Tamas Hegedus wrote:
Hi,
I tried to install and use gmx 2019 on a single node computer with 4 GPUs.
I think that the build was ok, but the running is...
There is only workload on 4 cores (-nt 16) and
there is no workload on the GPUs at all.
gmx 2018 was deployed on the same computer with the same tools and
libraries.
CPU 16cores + 16threads
GPU 1080Ti
cmake -j 16 -DCMAKE_C_COMPILER=gcc-6 -DCMAKE_CXX_COMPILER=g++-6
-DCMAKE_INSTALL_PREFIX=$HOME/opt/gromacs-2019-gpu -DGMX_GPU=ON
-DCMAKE_PREFIX_PATH=$HOME/opt/OpenBLAS-0.2.20
-DFFTWF_LIBRARY=$HOME/opt/fftw-3.3.7/lib/libfftw3f.so
-DFFTWF_INCLUDE_DIR=$HOME/opt/fftw-3.3.7/include ../ | tee out.cmake
-- Looking for NVIDIA GPUs present in the system
-- Number of NVIDIA GPUs detected: 4
-- Found CUDA: /usr (found suitable version "9.1", minimum required is
"7.0")
make -j16
make -j16 install # note: a lot of building happened also in this step
**********************
gmx mdrun -nt 16 -ntmpi 4 -gputasks 0123 -nb gpu -bonded gpu -pme gpu
-npme 1 -pin on -v -deffnm md_2 -s md_2_500ns.tpr -cpi md_2.1.cpt -noappend
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 390.48 Driver Version: 390.48 |
|-------------------------------+----------------------+----------------------+
| GPU Name Persistence-M| Bus-Id Disp.A | Volatile
Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util
Compute M. |
|===============================+======================+======================|
| 0 GeForce GTX 108... Off | 00000000:02:00.0 Off | N/A |
| 0% 28C P8 19W / 250W | 179MiB / 11178MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 1 GeForce GTX 108... Off | 00000000:03:00.0 Off | N/A |
| 0% 28C P8 8W / 250W | 179MiB / 11178MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 2 GeForce GTX 108... Off | 00000000:83:00.0 Off | N/A |
| 0% 28C P8 9W / 250W | 179MiB / 11178MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 3 GeForce GTX 108... Off | 00000000:84:00.0 Off | N/A |
| 0% 27C P8 9W / 250W | 237MiB / 11178MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
+-----------------------------------------------------------------------------+
| Processes: GPU
Memory |
| GPU PID Type Process name Usage
|
|=============================================================================|
| 0 20243 C gmx 161MiB |
| 1 20243 C gmx 161MiB |
| 2 20243 C gmx 161MiB |
| 3 20243 C gmx 219MiB |
+-----------------------------------------------------------------------------+
Thanks for your suggestions,
Tamas
--
Tamas Hegedus, PhD
Senior Research Fellow
Department of Biophysics and Radiation Biology
Semmelweis University | phone: (36) 1-459 1500/60233
Tuzolto utca 37-47 | mailto:ta...@hegelab.org
Budapest, 1094, Hungary | http://www.hegelab.org
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