<div xmlns="http://www.w3.org/1999/xhtml"><div style="font-size:12.8px;">Hey everyone!</div><div style="font-size:12.8px;"> </div><div style="font-size:12.8px;">I need help, please. When I try to run MD with GPU I get the next error:</div><div style="font-size:12.8px;"> </div><div style="font-size:12.8px;"><span style="font-family:courier new,monospace;"><span style="font-size:13px;">Command line:</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">gmx_mpi mdrun -deffnm md -nb auto</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Back Off! I just backed up md.log to ./</span><a style="color:rgb(42,88,133);text-decoration:none;font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" rel="noopener noreferrer" href="https://vk.com/im?sel=15907114&amp;st=%23md">#md</a><span style="font-size:13px;">.log.4#</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">NOTE: Detection of GPUs failed. The API reported:</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">GROMACS cannot run tasks on a GPU.</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Reading file md.tpr, VERSION 2018.2 (single precision)</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Changing nstlist from 20 to 80, rlist from 1.224 to 1.32</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Using 1 MPI process</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Using 16 OpenMP threads </span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Back Off! I just backed up md.xtc to ./</span><a style="color:rgb(42,88,133);text-decoration:none;font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" rel="noopener noreferrer" href="https://vk.com/im?sel=15907114&amp;st=%23md">#md</a><span style="font-size:13px;">.xtc.2#</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Back Off! I just backed up md.trr to ./</span><a style="color:rgb(42,88,133);text-decoration:none;font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" rel="noopener noreferrer" href="https://vk.com/im?sel=15907114&amp;st=%23md">#md</a><span style="font-size:13px;">.trr.2#</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Back Off! I just backed up md.edr to ./</span><a style="color:rgb(42,88,133);text-decoration:none;font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" rel="noopener noreferrer" href="https://vk.com/im?sel=15907114&amp;st=%23md">#md</a><span style="font-size:13px;">.edr.2#</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">starting mdrun 'Protein in water'</span></span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-family:-apple-system,blinkmacsystemfont,roboto,helvetica neue,sans-serif;font-size:13px;"><span style="font-family:courier new,monospace;"><span>30000000</span> steps, 60000.0 ps.</span></span></div><div style="font-size:12.8px;"> </div><div style="font-size:12.8px;">I built gromacs with MPI=on and CUDA=on and the compilation process looked good. I ran gromacs 2018.2 with CUDA 5 months ago and it worked, but now it doesn't work.</div><div style="font-size:12.8px;"> </div><div style="font-size:12.8px;">Information from  *.log file:</div><div style="font-size:12.8px;"> </div><div style="font-size:12.8px;"><span style="font-family:courier new,monospace;"><span style="font-size:13px;">GROMACS version: 2018.2</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Precision: single</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Memory model: 64 bit</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">MPI library: MPI</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">GPU support: CUDA</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">SIMD instructions: AVX_512</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128-avx512</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">RDTSCP usage: enabled</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">TNG support: enabled</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Hwloc support: disabled</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Tracing support: disabled</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Built on: <span>2018-06-24 02</span>:55:16</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Built by: vlad@vlad [CMAKE]</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Build OS/arch: Linux 4.13.0-45-generic x86_64</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Build CPU vendor: Intel</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Build CPU brand: Intel(R) Core(TM) i7-7820X CPU @ 3.60GHz</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Build CPU family: 6 Model: 85 Stepping: 4</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">Build CPU features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">C compiler: /usr/bin/cc GNU 5.4.0</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">C compiler flags: -mavx512f -mfma -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast </span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">C++ compiler: /usr/bin/c++ GNU 5.4.0</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">C++ compiler flags: -mavx512f -mfma -std=c++11 -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast </span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">CUDA compiler: /usr/local/cuda-9.2/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) <span>2005-2018</span> NVIDIA Corporation;Built on Wed_Apr_11_23:16:29_CDT_2018;Cuda compilation tools, release 9.2, V9.2.88</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">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_70,code=compute_70;-use_fast_math;-D_FORCE_INLINES;; ;-mavx512f;-mfma;-std=c++11;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast;</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">CUDA driver: 9.10</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">CUDA runtime: 32.64</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">NOTE: Detection of GPUs failed. The API reported:</span><br style="font-family:-apple-system,BlinkMacSystemFont,Roboto,&quot;Helvetica Neue&quot;,sans-serif;font-size:13px;" /><br /><span style="font-size:13px;">GROMACS cannot run tasks on a GPU.</span></span></div><div style="font-size:12.8px;"> </div><div style="font-size:12.8px;"> </div><div style="font-size:12.8px;">Any idea what I am doing wrong?</div><div style="font-size:12.8px;"> </div><div style="font-size:12.8px;"> </div><div style="font-size:12.8px;">Best,</div><div style="font-size:12.8px;">Vlad</div></div><div xmlns="http://www.w3.org/1999/xhtml"> </div><div xmlns="http://www.w3.org/1999/xhtml">-- </div><div xmlns="http://www.w3.org/1999/xhtml">C уважением, Владимир А. Богданов</div><div xmlns="http://www.w3.org/1999/xhtml"> </div>