GROMACS version: 2020.2
GROMACS modification: Yes/No
When I run mdrun the program does not use available GPU presumably because GPU detection is deactivated. How can I reactivate GPU detection? Here is the md.log file contents:
GROMACS: gmx mdrun, version 2020.2
Executable: /home/asghar/programs/build_gromacs/bin/gmx
Data prefix: /home/asghar/programs/build_gromacs
Working dir: /home/asghar/test_gmx/12_14/0001
Process ID: 18667
Command line:
gmx mdrun -v -nt 4 -s equil_0001.tpr -c conf_solvated_equilibrated_0001.gro
GROMACS version: 2020.2
Verified release checksum is 3f718d436b1ac2d44ce97164df8a13322fc143498ba44eccfd567e20d8aaea1d
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: hwloc-1.11.0
Tracing support: disabled
C compiler: /home/asghar/programs/my_gcc/gcc_9/gcc-9-20200612/bin/gcc GNU 9.3.1
C compiler flags: -mavx2 -mfma -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler: /home/asghar/programs/my_gcc/gcc_9/gcc-9-20200612/bin/g++ GNU 9.3.1
C++ compiler flags: -mavx2 -mfma -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
CUDA compiler: /home/asghar/programs/cuda_tools/bin/nvcc nvcc: NVIDIA ® Cuda compiler driver;Copyright © 2005-2020 NVIDIA Corporation;Built on Wed_May__6_19:09:25_PDT_2020;Cuda compilation tools, release 11.0, V11.0.167;Build cuda_11.0_bu.TC445_37.28358933_0
CUDA compiler flags:-std=c++14;-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_35,code=compute_35;-gencode;arch=compute_50,code=compute_50;-gencode;arch=compute_52,code=compute_52;-gencode;arch=compute_60,code=compute_60;-gencode;arch=compute_61,code=compute_61;-gencode;arch=compute_70,code=compute_70;-gencode;arch=compute_75,code=compute_75;-use_fast_math;;-mavx2 -mfma -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
CUDA driver: 10.20
CUDA runtime: N/A
Running on 1 node with total 4 cores, 8 logical cores (GPU detection deactivated)
Hardware detected:
CPU info:
Vendor: Intel
Brand: Intel® Xeon® CPU E5-2686 v4 @ 2.30GHz
Family: 6 Model: 79 Stepping: 1
Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
Hardware topology: Full, with devices
Sockets, cores, and logical processors:
Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7]
Numa nodes:
Node 0 (64215793664 bytes mem): 0 1 2 3 4 5 6 7
Latency:
0
0 1.00
Caches:
L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
L3: 47185920 bytes, linesize 64 bytes, assoc. 20, shared 8 ways
PCI devices:
0000:00:01.1 Id: 8086:7010 Class: 0x0101 Numa: 0
0000:00:02.0 Id: 1013:00b8 Class: 0x0300 Numa: 0
0000:00:03.0 Id: 1d0f:ec20 Class: 0x0200 Numa: 0
0000:00:1e.0 Id: 10de:1db1 Class: 0x0302 Numa: 0
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- — Thank You — -------- --------
Thank you,
Asghar