[gmx-users] rtx 2080 gpu
Stefano Guglielmo
stefano.guglielmo at unito.it
Wed Jul 17 14:13:25 CEST 2019
Hi Benson,
thanks for your answer and sorry for my delay: in the meantime I had to
restore the OS. I obviously re-installed NVIDIA driver (430.64) and CUDA
10.1, I re-compiled Gromacs 2019.2 with the following command:
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_SIMD=AVX2_256 -DGMX_GPU=ON
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda -DREGRESSIONTEST_DOWNLOAD=ON
I did make test and I got 100% passed. but this is the log file:
GROMACS: gmx mdrun, version 2019.2
Executable: /usr/local/gromacs/bin/gmx
Data prefix: /usr/local/gromacs
Working dir: /home/stefano/CB2
Process ID: 117020
Command line:
gmx mdrun -deffnm cb2_trz2c3ohene -ntmpi 1 -pin on
GROMACS version: 2019.2
Precision: single
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: CUDA
SIMD instructions: AVX2_256
FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
C compiler: /usr/bin/cc GNU 4.8.5
C compiler flags: -mavx2 -mfma -O3 -DNDEBUG -funroll-all-loops
-fexcess-precision=fast
C++ compiler: /usr/bin/c++ GNU 4.8.5
C++ compiler flags: -mavx2 -mfma -std=c++11 -O3 -DNDEBUG
-funroll-all-loops -fexcess-precision=fast
CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler
driver;Copyright (c) 2005-2019 NVIDIA Corporation;Built on
Wed_Apr_24_19:10:27_PDT_2019;Cuda compilation tools, release 10.1, V10.1.168
CUDA compiler
flags:-gencode;arch=compute_30,code=sm_30;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-gencode;arch=compute_75,code=compute_75;-use_fast_math;;;
;-mavx2;-mfma;-std=c++11;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast;
CUDA driver: 10.10
CUDA runtime: N/A
NOTE: Detection of GPUs failed. The API reported:
unknown error
GROMACS cannot run tasks on a GPU.
Running on 1 node with total 32 cores, 64 logical cores, 0 compatible GPUs
Hardware detected:
CPU info:
Vendor: AMD
Brand: AMD Ryzen Threadripper 2990WX 32-Core Processor
Family: 23 Model: 8 Stepping: 2
Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf
misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp
sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3
Hardware topology: Basic
Sockets, cores, and logical processors:
Socket 0: [ 0 32] [ 1 33] [ 2 34] [ 3 35] [ 4 36] [
5 37] [ 6 38] [ 7 39] [ 16 48] [ 17 49] [ 18 50] [ 19 51] [
20 52] [ 21 53] [ 22 54] [ 23 55] [ 8 40] [ 9 41] [ 10 42]
[ 11 43] [ 12 44] [ 13 45] [ 14 46] [ 15 47] [ 24 56] [ 25
57] [ 26 58] [ 27 59] [ 28 60] [ 29 61] [ 30 62] [ 31 63]
Do you have any suggestions?
PS: I set SIMD option to AVX2_256 with an AMD Ryzen Threadripper 2990WX
32-Core Processor: do you think it is a good idea?
Thanks again
Stefano
Il giorno mer 10 lug 2019 alle ore 08:13 Benson Muite <
benson_muite at emailplus.org> ha scritto:
> Hi Stefano,
>
> What was your compilation command? (it may be helpful to add SIMD
> support appropriate to your processor
>
> http://manual.gromacs.org/documentation/current/install-guide/index.html#simd-support
> )
>
> Did you run make test after compiling?
>
> Benson
>
> On 7/10/19 1:18 AM, Stefano Guglielmo wrote:
> > Dear all,
> > I have a centOS machine equipped with two RTX 2080 cards, with nvidia
> > drivers 430.2; I installed cuda toolkit 10-1. when executing mdrun the
> log
> > reported the following message:
> >
> > GROMACS version: 2019.2
> > Precision: single
> > Memory model: 64 bit
> > MPI library: thread_mpi
> > OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
> > GPU support: CUDA
> > SIMD instructions: NONE
> > FFT library: fftw-3.3.8
> > RDTSCP usage: disabled
> > TNG support: enabled
> > Hwloc support: disabled
> > Tracing support: disabled
> > C compiler: /usr/bin/cc GNU 4.8.5
> > C compiler flags: -O3 -DNDEBUG -funroll-all-loops
> > -fexcess-precision=fast
> > C++ compiler: /usr/bin/c++ GNU 4.8.5
> > C++ compiler flags: -std=c++11 -O3 -DNDEBUG -funroll-all-loops
> > -fexcess-precision=fast
> > CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda
> compiler
> > driver;Copyright (c) 2005-2019 NVIDIA Corporation;Built on
> > Wed_Apr_24_19:10:27_PDT_2019;Cuda compilation tools, release 10.1,
> V10.1.168
> > CUDA compiler
> >
> flags:-gencode;arch=compute_30,code=sm_30;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-gencode;arch=compute_75,code=compute_75;-use_fast_math;;;
> > ;-std=c++11;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast;
> > CUDA driver: 10.20
> > CUDA runtime: N/A
> >
> > NOTE: Detection of GPUs failed. The API reported:
> > unknown error
> > GROMACS cannot run tasks on a GPU.
> >
> > Does anyone have any suggestions?
> > Thanks in advance
> > Stefano
> >
> >
> >
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--
Stefano GUGLIELMO PhD
Assistant Professor of Medicinal Chemistry
Department of Drug Science and Technology
Via P. Giuria 9
10125 Turin, ITALY
ph. +39 (0)11 6707178
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