Re: [gmx-users] GROMACS 2018.2 mdrun GPU Assertion failed: Condition: cudaSuccess == cudaPeekAtLastError()
Hi Szilárd, Thanks to your tweaked version of the code, I eventually found out that the CUDA capable GPU's id wasn't what I thought it was. I thought since nvidia-smi displayed 1080 as the second card (GPU number 1), it has id 1, but it actually has id 0. Therefore, setting CUDA_VISIBLE_DEVICES=0 gmx mdrun did the trick. Thank you to everyone involved. Cheers, Harry From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se on behalf of Szilárd Páll Sent: Monday, August 13, 2018 10:52 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] GROMACS 2018.2 mdrun GPU Assertion failed: Condition: cudaSuccess == cudaPeekAtLastError() Hi, I can not reproduce such an error, not even by emulating your use case. Can you please try to build this slightly tweaked version of the code: https://gerrit.gromacs.org/changes/8172/revisions/fb358c835c312952571a78f32971cfacf42df966/archive?format=tgz and let me know what the error is? Also, please provide the full log and stdandard outputs with/without CUDA_VISIBLE_DEVICES. Cheers, -- Szilárd On Sat, Aug 11, 2018 at 4:24 AM Jia Hong wrote: > Hi Mark, > > I've set CUDA_VISIBLE_DEVICES to 1, the exact command was > > export CUDA_VISIBLE_DEVICES=1 > > I chose 1 because that's the GPU id for the 1080 card. Then, in the same > shell I ran the gmx command (both with and without -gpu_id 1 argument). > > As for the log file, I thought it was md_0_01_GPU.log, which I sent as a > follow-up message. Nonetheless, > here's the link to the file > https://www.dropbox.com/s/xc8z09wvnl0314m/md_0_01_GPU.log?dl=0. > [ > https://www.dropbox.com/static/images/spectrum-icons/generated/content/content-unknown-large.png > ]<https://www.dropbox.com/s/xc8z09wvnl0314m/md_0_01_GPU.log?dl=0> > > md_0_01_GPU.log< > https://www.dropbox.com/s/xc8z09wvnl0314m/md_0_01_GPU.log?dl=0> > Shared with Dropbox > www.dropbox.com<http://www.dropbox.com> > > > Cheers, > Harry > > > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se < > gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Mark > Abraham > Sent: Saturday, August 11, 2018 7:43 AM > To: gmx-us...@gromacs.org > Subject: Re: [gmx-users] GROMACS 2018.2 mdrun GPU Assertion failed: > Condition: cudaSuccess == cudaPeekAtLastError() > > Hi, > > To what did you set CUDA_VISIBLE_DEVICES? Just saying it didn't work > doesn't exclude that it couldn't have worked because it wasn't right :-) > > Also, could you please share a full log file via a sharing service and post > a link. This fragment doesn't help us find out how the detection saw your > system, unfortunately. > > Mark > > On Wed, Aug 8, 2018, 10:53 Jia Hong wrote: > > > The log file: > > > > > > Log file opened on Wed Aug 8 16:33:34 2018 > > Host: matthias-processing pid: 28756 rank ID: 0 number of ranks: 1 > > :-) GROMACS - gmx mdrun, 2018.2 (-: > > > > GROMACS is written by: > > Emile Apol Rossen Apostolov Paul Bauer Herman J.C. > > Berendsen > > Par BjelkmarAldert van Buuren Rudi van Drunen Anton > Feenstra > > Gerrit GroenhofAleksei Iupinov Christoph Junghans Anca Hamuraru > > Vincent Hindriksen Dimitrios KarkoulisPeter KassonJiri Kraus > > Carsten Kutzner Per Larsson Justin A. LemkulViveca > Lindahl > > Magnus Lundborg Pieter MeulenhoffErik Marklund Teemu Murtola > > Szilard Pall Sander Pronk Roland Schulz Alexey > Shvetsov > >Michael Shirts Alfons Sijbers Peter TielemanTeemu > Virolainen > > Christian WennbergMaarten Wolf > >and the project leaders: > > Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel > > > > Copyright (c) 1991-2000, University of Groningen, The Netherlands. > > Copyright (c) 2001-2017, The GROMACS development team at > > Uppsala University, Stockholm University and > > the Royal Institute of Technology, Sweden. > > check out http://www.gromacs.org for more information. > > > > GROMACS is free software; you can redistribute it and/or modify it > > under the terms of the GNU Lesser General Public License > > as published by the Free Software Foundation; either version 2.1 > > of the License, or (at your option) any later version. > > > > GROMACS: gmx mdrun, version 2018.2 > > Executable: /home/matthias/Documents/gromacs-2018.2/gpu_install/bin/gmx > > Data prefix: /home/matthias/Documents/gromacs-2018.2/gpu_install > > Working dir: /home/matthias/Docu
Re: [gmx-users] GROMACS 2018.2 mdrun GPU Assertion failed: Condition: cudaSuccess == cudaPeekAtLastError()
Hi Mark, I've set CUDA_VISIBLE_DEVICES to 1, the exact command was export CUDA_VISIBLE_DEVICES=1 I chose 1 because that's the GPU id for the 1080 card. Then, in the same shell I ran the gmx command (both with and without -gpu_id 1 argument). As for the log file, I thought it was md_0_01_GPU.log, which I sent as a follow-up message. Nonetheless, here's the link to the file https://www.dropbox.com/s/xc8z09wvnl0314m/md_0_01_GPU.log?dl=0. [https://www.dropbox.com/static/images/spectrum-icons/generated/content/content-unknown-large.png]<https://www.dropbox.com/s/xc8z09wvnl0314m/md_0_01_GPU.log?dl=0> md_0_01_GPU.log<https://www.dropbox.com/s/xc8z09wvnl0314m/md_0_01_GPU.log?dl=0> Shared with Dropbox www.dropbox.com Cheers, Harry From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se on behalf of Mark Abraham Sent: Saturday, August 11, 2018 7:43 AM To: gmx-us...@gromacs.org Subject: Re: [gmx-users] GROMACS 2018.2 mdrun GPU Assertion failed: Condition: cudaSuccess == cudaPeekAtLastError() Hi, To what did you set CUDA_VISIBLE_DEVICES? Just saying it didn't work doesn't exclude that it couldn't have worked because it wasn't right :-) Also, could you please share a full log file via a sharing service and post a link. This fragment doesn't help us find out how the detection saw your system, unfortunately. Mark On Wed, Aug 8, 2018, 10:53 Jia Hong wrote: > The log file: > > > Log file opened on Wed Aug 8 16:33:34 2018 > Host: matthias-processing pid: 28756 rank ID: 0 number of ranks: 1 > :-) GROMACS - gmx mdrun, 2018.2 (-: > > GROMACS is written by: > Emile Apol Rossen Apostolov Paul Bauer Herman J.C. > Berendsen > Par BjelkmarAldert van Buuren Rudi van Drunen Anton Feenstra > Gerrit GroenhofAleksei Iupinov Christoph Junghans Anca Hamuraru > Vincent Hindriksen Dimitrios KarkoulisPeter KassonJiri Kraus > Carsten Kutzner Per Larsson Justin A. LemkulViveca Lindahl > Magnus Lundborg Pieter MeulenhoffErik Marklund Teemu Murtola > Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov >Michael Shirts Alfons Sijbers Peter TielemanTeemu Virolainen > Christian WennbergMaarten Wolf >and the project leaders: > Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel > > Copyright (c) 1991-2000, University of Groningen, The Netherlands. > Copyright (c) 2001-2017, The GROMACS development team at > Uppsala University, Stockholm University and > the Royal Institute of Technology, Sweden. > check out http://www.gromacs.org for more information. > > GROMACS is free software; you can redistribute it and/or modify it > under the terms of the GNU Lesser General Public License > as published by the Free Software Foundation; either version 2.1 > of the License, or (at your option) any later version. > > GROMACS: gmx mdrun, version 2018.2 > Executable: /home/matthias/Documents/gromacs-2018.2/gpu_install/bin/gmx > Data prefix: /home/matthias/Documents/gromacs-2018.2/gpu_install > Working dir: /home/matthias/Documents/MD_simulations/D_EY_ext > Command line: > gmx mdrun -deffnm md_0_01_GPU > > GROMACS version:2018.2 > Precision: single > Memory model: 64 bit > MPI library:thread_mpi > OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) > GPU support:CUDA > SIMD instructions: AVX_256 > FFT library:fftw-3.3.8-sse2-avx-avx2-avx2_128-avx512 > RDTSCP usage: enabled > TNG support:enabled > Hwloc support: disabled > Tracing support:disabled > Built on: 2018-08-03 08:06:55 > Built by: matthias@matthias-processing [CMAKE] > Build OS/arch: Linux 4.15.0-29-generic x86_64 > Build CPU vendor: Intel > Build CPU brand:Intel(R) Xeon(R) CPU E5-1650 0 @ 3.20GHz > Build CPU family: 6 Model: 45 Stepping: 7 > Build CPU features: aes apic avx clfsh cmov cx8 cx16 htt intel lahf mmx > msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdtscp sse2 sse3 > sse4.1 sse4.2 ssse3 tdt x2apic > C compiler: /usr/bin/cc GNU 5.4.0 > C compiler flags:-mavx -O3 -DNDEBUG -funroll-all-loops > -fexcess-precision=fast > C++ compiler: /usr/bin/c++ GNU 5.4.0 > C++ compiler flags: -mavx-std=c++11 -O3 -DNDEBUG -funroll-all-loops > -fexcess-precision=fast > CUDA compiler: /usr/local/cuda-9.0/bin/nvcc nvcc: NVIDIA (R) Cuda > compiler driver;Copyright (c) 2005-2017 NVIDIA Corporation;Built on > Fri_Sep__1_21:08:03_CDT_2017;Cuda compilation tools, release 9.0, V9.0.176 > CUDA compiler > flags:-gencode;arch=compute_30,code=sm_30;-gencode;arch=c
Re: [gmx-users] GROMACS 2018.2 mdrun GPU Assertion failed: Condition: cudaSuccess == cudaPeekAtLastError()
The log file: Log file opened on Wed Aug 8 16:33:34 2018 Host: matthias-processing pid: 28756 rank ID: 0 number of ranks: 1 :-) GROMACS - gmx mdrun, 2018.2 (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par BjelkmarAldert van Buuren Rudi van Drunen Anton Feenstra Gerrit GroenhofAleksei Iupinov Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios KarkoulisPeter KassonJiri Kraus Carsten Kutzner Per Larsson Justin A. LemkulViveca Lindahl Magnus Lundborg Pieter MeulenhoffErik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter TielemanTeemu Virolainen Christian WennbergMaarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2017, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2018.2 Executable: /home/matthias/Documents/gromacs-2018.2/gpu_install/bin/gmx Data prefix: /home/matthias/Documents/gromacs-2018.2/gpu_install Working dir: /home/matthias/Documents/MD_simulations/D_EY_ext Command line: gmx mdrun -deffnm md_0_01_GPU GROMACS version:2018.2 Precision: single Memory model: 64 bit MPI library:thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support:CUDA SIMD instructions: AVX_256 FFT library:fftw-3.3.8-sse2-avx-avx2-avx2_128-avx512 RDTSCP usage: enabled TNG support:enabled Hwloc support: disabled Tracing support:disabled Built on: 2018-08-03 08:06:55 Built by: matthias@matthias-processing [CMAKE] Build OS/arch: Linux 4.15.0-29-generic x86_64 Build CPU vendor: Intel Build CPU brand:Intel(R) Xeon(R) CPU E5-1650 0 @ 3.20GHz Build CPU family: 6 Model: 45 Stepping: 7 Build CPU features: aes apic avx clfsh cmov cx8 cx16 htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU 5.4.0 C compiler flags:-mavx -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast C++ compiler: /usr/bin/c++ GNU 5.4.0 C++ compiler flags: -mavx-std=c++11 -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast CUDA compiler: /usr/local/cuda-9.0/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2017 NVIDIA Corporation;Built on Fri_Sep__1_21:08:03_CDT_2017;Cuda compilation tools, release 9.0, V9.0.176 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;; ;-mavx;-std=c++11;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast; CUDA driver:9.0 CUDA runtime: 9.0 From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se on behalf of Jia Hong Sent: Wednesday, August 8, 2018 3:50 PM To: gromacs.org_gmx-users@maillist.sys.kth.se Subject: [gmx-users] GROMACS 2018.2 mdrun GPU Assertion failed: Condition: cudaSuccess == cudaPeekAtLastError() Hi, I've recently compiled gromacs 2018.2 on ubuntu 16.04.5 LTS with CUDA 9.0 on an Nvidia 1080. I've got the error below on the mdrun command. I've searched around (https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2018-February/118631.html) and I tried the suggested export CUDA_VISIBLE_DEVICES without any luck. I currently have 2 nvidia GPUs sitting inside the machine, the first doesn't have CUDA support (old graphics card) while the second is the aforementioned 1080. I've also verified that the 1080 has gpu id 1, and ran the command: gmx mdrun -deffnm md_0_01_GPU -gpu_id 1 which gives the same error. I've attached the log file too. (I don't know if this helps, but I manage to compile a CUDA test program to verify that my CUDA installation isn't broken: http://ramblingsofagamedevstudent.blogspot.com/2014/03/set-up-visual-studio-2012-for-cuda.html) Cheers, Harry The output: :-) GROMACS - gmx mdrun, 2018.2 (-: GROMACS is written by: Emile
[gmx-users] GROMACS 2018.2 mdrun GPU Assertion failed: Condition: cudaSuccess == cudaPeekAtLastError()
Hi, I've recently compiled gromacs 2018.2 on ubuntu 16.04.5 LTS with CUDA 9.0 on an Nvidia 1080. I've got the error below on the mdrun command. I've searched around (https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2018-February/118631.html) and I tried the suggested export CUDA_VISIBLE_DEVICES without any luck. I currently have 2 nvidia GPUs sitting inside the machine, the first doesn't have CUDA support (old graphics card) while the second is the aforementioned 1080. I've also verified that the 1080 has gpu id 1, and ran the command: gmx mdrun -deffnm md_0_01_GPU -gpu_id 1 which gives the same error. I've attached the log file too. (I don't know if this helps, but I manage to compile a CUDA test program to verify that my CUDA installation isn't broken: http://ramblingsofagamedevstudent.blogspot.com/2014/03/set-up-visual-studio-2012-for-cuda.html) Cheers, Harry The output: :-) GROMACS - gmx mdrun, 2018.2 (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par BjelkmarAldert van Buuren Rudi van Drunen Anton Feenstra Gerrit GroenhofAleksei Iupinov Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios KarkoulisPeter KassonJiri Kraus Carsten Kutzner Per Larsson Justin A. LemkulViveca Lindahl Magnus Lundborg Pieter MeulenhoffErik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter TielemanTeemu Virolainen Christian WennbergMaarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2017, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2018.2 Executable: /home/matthias/Documents/gromacs-2018.2/gpu_install/bin/gmx Data prefix: /home/matthias/Documents/gromacs-2018.2/gpu_install Working dir: /home/matthias/Documents/MD_simulations/D_EY_ext Command line: gmx mdrun -deffnm md_0_01_GPU Back Off! I just backed up md_0_01_GPU.log to ./#md_0_01_GPU.log.10# --- Program: gmx mdrun, version 2018.2 Source file: src/gromacs/gpu_utils/gpu_utils.cu (line 762) Function:void findGpus(gmx_gpu_info_t*) Assertion failed: Condition: cudaSuccess == cudaPeekAtLastError() We promise to return with clean CUDA state! For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Gromacs installation with GPU support in Windows 7
My bad, I missed a line in the warning message: Building NVCC (Device) object src/gromac/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/Release/libgromacs_generated_nbnxn_cuda.cu.obj CMake Warning (dev) at libgromacs_generated_nbnxn_cuda.cu.obj.Release.cmake:74: Syntax Warning in cmake code at column 28 Argument not separated from preceding token by whitespace. This warning is for project developers. Use -Wno-dev to suppress it. From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se on behalf of Jia Hong Sent: Wednesday, May 30, 2018 9:28 AM To: gmx-us...@gromacs.org Subject: Re: [gmx-users] Gromacs installation with GPU support in Windows 7 Hi, I've implemented the fix and I verified that it works on the command line; I've successfully complied the nvcc depend file. Nonetheless, CMake still fails on compiling in that stage. Here is the error message in Visual studio 2015 CMake Error at libgromacs_generated_nbnxn_cuda.cu.obj.Release.cmake:223 (message): Error generating C:/tools/GROMACS/gromacs-2018.1/build_gpu/src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/Release/libgromacs_generated_nbnxn_cuda.cu.obj If this is of any use, there's also an accompanying warning message appearing right before the error message I showed above: Building NVCC (Device) object src/gromac/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/Release/libgromacs_generated_nbnxn_cuda.cu.obj Syntax Warning in cmake code at column 28 Argument not separated from preceding token by whitespace. This warning is for project developers. Use -Wno-dev to suppress it. The system specs I'm using: * Windows 7 * VS 2015 * VS 2015 developer prompt to manually compile the file CMake was trying to compile * CMake 3.11 GUI * CUDA v9.1 - I've verified my CUDA installation with the provided build examples. * Graphics card: GTX 1080 I do not know if CMake deals with whitespace paths, but when compiling manually, I had to make sure to add quotes around my cuda path and my --ccbin path because they are installed in directories with whitespaces. Any help would be greatly appreciated. Regards, Harry From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se on behalf of Aleksei Iupinov Sent: Tuesday, May 22, 2018 4:59 PM To: gmx-us...@gromacs.org Subject: Re: [gmx-users] Gromacs installation with GPU support in Windows 7 Hello Harry, Thank you for the report. It seems to be a trivial error in the code, indeed. It was not caught by the Gromacs automated testing since we don't have Windows + CUDA configuration in it. I have filed a bug report https://redmine.gromacs.org/issues/2509 and this Bug #2509: Gromacs 2018 does not compile on Windows with CUDA - GROMACS - GROMACS development<https://redmine.gromacs.org/issues/2509> redmine.gromacs.org Redmine Bug #2509: Gromacs 2018 does not compile on Windows with CUDA - GROMACS - GROMACS development<https://redmine.gromacs.org/issues/2509> redmine.gromacs.org Redmine will be fixed in Gromacs 2018.2. Meanwhile you can easily fix it yourself. The line 646 of your src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu looks like stat = cudaStreamQuery(stream); and you only have to remove the unused (and undeclared) "stat = " variable, turning the line into: cudaStreamQuery(stream); Please don't hesitate to report if there are any more errors :-) Cheers, Aleksei On Tue, May 22, 2018 at 3:26 AM, Jia Hong wrote: > Aim: Install Gromacs with GPU support in windows 7 > > > Problem: Build step failed in Visual Studio 14 2015, using CMake 3.11 GUI > in Windows > > > Identified "issues": > > 1. First off, NVIDIA named their default CUDA installation directory in > a space separated directory. This caused much grief when CMake complains > that "Check for working NVCC/C compiler combination - broken" and "CUDA > compiler does not seem to be functional". > * The solution was to surround the path with quotes in > CUDA_TOOLKIT_ROOT_DIR > 2. Visual Studio fails to compile libgromacs (VS complains that it > could not find ../../lib/gromacs.lib > > > With regards to (2.), CMake completed the generation of VS build files > without errors and I tried building it using VS 14 2015 (as specified in my > CMake generation tool). The steps I took: > > 1. set the build type to Release > 2. click build all > > > I also tried compiling Gromacs with the exact same steps, but without GPU > support, and it went without a hitch. > > > I therefore suspect that it might be that "path issue" I faced earlier > (1.), so I tried identifying the first error in VS build and it lead me to > src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu. > > > I copied the commands as-is within the makefile and tried t
Re: [gmx-users] Gromacs installation with GPU support in Windows 7
Hi, I've implemented the fix and I verified that it works on the command line; I've successfully complied the nvcc depend file. Nonetheless, CMake still fails on compiling in that stage. Here is the error message in Visual studio 2015 CMake Error at libgromacs_generated_nbnxn_cuda.cu.obj.Release.cmake:223 (message): Error generating C:/tools/GROMACS/gromacs-2018.1/build_gpu/src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/Release/libgromacs_generated_nbnxn_cuda.cu.obj If this is of any use, there's also an accompanying warning message appearing right before the error message I showed above: Building NVCC (Device) object src/gromac/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/Release/libgromacs_generated_nbnxn_cuda.cu.obj Syntax Warning in cmake code at column 28 Argument not separated from preceding token by whitespace. This warning is for project developers. Use -Wno-dev to suppress it. The system specs I'm using: * Windows 7 * VS 2015 * VS 2015 developer prompt to manually compile the file CMake was trying to compile * CMake 3.11 GUI * CUDA v9.1 - I've verified my CUDA installation with the provided build examples. * Graphics card: GTX 1080 I do not know if CMake deals with whitespace paths, but when compiling manually, I had to make sure to add quotes around my cuda path and my --ccbin path because they are installed in directories with whitespaces. Any help would be greatly appreciated. Regards, Harry From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se on behalf of Aleksei Iupinov Sent: Tuesday, May 22, 2018 4:59 PM To: gmx-us...@gromacs.org Subject: Re: [gmx-users] Gromacs installation with GPU support in Windows 7 Hello Harry, Thank you for the report. It seems to be a trivial error in the code, indeed. It was not caught by the Gromacs automated testing since we don't have Windows + CUDA configuration in it. I have filed a bug report https://redmine.gromacs.org/issues/2509 and this Bug #2509: Gromacs 2018 does not compile on Windows with CUDA - GROMACS - GROMACS development<https://redmine.gromacs.org/issues/2509> redmine.gromacs.org Redmine will be fixed in Gromacs 2018.2. Meanwhile you can easily fix it yourself. The line 646 of your src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu looks like stat = cudaStreamQuery(stream); and you only have to remove the unused (and undeclared) "stat = " variable, turning the line into: cudaStreamQuery(stream); Please don't hesitate to report if there are any more errors :-) Cheers, Aleksei On Tue, May 22, 2018 at 3:26 AM, Jia Hong wrote: > Aim: Install Gromacs with GPU support in windows 7 > > > Problem: Build step failed in Visual Studio 14 2015, using CMake 3.11 GUI > in Windows > > > Identified "issues": > > 1. First off, NVIDIA named their default CUDA installation directory in > a space separated directory. This caused much grief when CMake complains > that "Check for working NVCC/C compiler combination - broken" and "CUDA > compiler does not seem to be functional". > * The solution was to surround the path with quotes in > CUDA_TOOLKIT_ROOT_DIR > 2. Visual Studio fails to compile libgromacs (VS complains that it > could not find ../../lib/gromacs.lib > > > With regards to (2.), CMake completed the generation of VS build files > without errors and I tried building it using VS 14 2015 (as specified in my > CMake generation tool). The steps I took: > > 1. set the build type to Release > 2. click build all > > > I also tried compiling Gromacs with the exact same steps, but without GPU > support, and it went without a hitch. > > > I therefore suspect that it might be that "path issue" I faced earlier > (1.), so I tried identifying the first error in VS build and it lead me to > src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu. > > > I copied the commands as-is within the makefile and tried to compile it in > VS developer command prompt myself. > > > The error I got was: > > C:/tools/GROMACS/gromacs-2018.1/src/gromacs/mdlib/nbnxn_cuda/nvnxn_cuda.cu(646): > error: expression must be a modifiable lvalue. > > > > My suspicion is that: > > 1. The error "might" be because of a path problem ? (like before) > 2. nvnxn_cuda.cu at line 646 has a syntax error. (maybe) > > > Any help would be greatly appreciated. > > > Regards, > > Harry. > > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/ > Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_g
[gmx-users] Gromacs installation with GPU support in Windows 7
Aim: Install Gromacs with GPU support in windows 7 Problem: Build step failed in Visual Studio 14 2015, using CMake 3.11 GUI in Windows Identified "issues": 1. First off, NVIDIA named their default CUDA installation directory in a space separated directory. This caused much grief when CMake complains that "Check for working NVCC/C compiler combination - broken" and "CUDA compiler does not seem to be functional". * The solution was to surround the path with quotes in CUDA_TOOLKIT_ROOT_DIR 2. Visual Studio fails to compile libgromacs (VS complains that it could not find ../../lib/gromacs.lib With regards to (2.), CMake completed the generation of VS build files without errors and I tried building it using VS 14 2015 (as specified in my CMake generation tool). The steps I took: 1. set the build type to Release 2. click build all I also tried compiling Gromacs with the exact same steps, but without GPU support, and it went without a hitch. I therefore suspect that it might be that "path issue" I faced earlier (1.), so I tried identifying the first error in VS build and it lead me to src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu. I copied the commands as-is within the makefile and tried to compile it in VS developer command prompt myself. The error I got was: C:/tools/GROMACS/gromacs-2018.1/src/gromacs/mdlib/nbnxn_cuda/nvnxn_cuda.cu(646): error: expression must be a modifiable lvalue. My suspicion is that: 1. The error "might" be because of a path problem ? (like before) 2. nvnxn_cuda.cu at line 646 has a syntax error. (maybe) Any help would be greatly appreciated. Regards, Harry. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
