subject:"\[gmx\-users\] GPU problem with running gromacs.2018"

Re: [gmx-users] GPU problem with running gromacs.2018

2018-02-16 Thread Mark Abraham

Hi,

You can upload a log file to a file-sharing service and share the link :-)

Mark

On Fri, Feb 16, 2018 at 8:22 PM Osmany Guirola Cruz <
osmany.guir...@biocomp.cigb.edu.cu> wrote:

> Hi,
> When I send the full log  I received this mail from the list.
>
> -
>
>
> Your mail to 'gromacs.org_gmx-users' with the subject
>
> Re: [gmx-users] GPU problem with running gromacs.2018
>
> Is being held until the list moderator can review it for approval.
>
> The reason it is being held:
>
> Message body is too big: 60010 bytes with a limit of 50 KB
>
> Either the message will get posted to the list, or you will receive
> notification of the moderator's decision.  If you would like to cancel
> this posting, please visit the following URL:
>
> https://maillist.sys.kth.se/mailman/confirm/gromacs.org_gmx-users/1
> 29a1575b806c54484b39d65032d5862b41be235
> <https://maillist.sys.kth.se/mailman/confirm/gromacs.org_gmx-users/129a1575b806c54484b39d65032d5862b41be235>
>
>
>
> --
>
>
>
>
>
> -Original Message-
> From: Szilárd Páll <pall.szil...@gmail.com>
> Reply-to: gmx-us...@gromacs.org
> To: Discussion list for GROMACS users <gmx-us...@gromacs.org>
> Subject: Re: [gmx-users] GPU problem with running gromacs.2018
> Date: Fri, 16 Feb 2018 20:06:05 +0100
>
> Hi,
>
> Indeed, this is an issue introduced in the 2018 release which aborts
> mdrun if an error is encountered during GPU detection; My first guess
> is that one of your GPUs is in exclusive or prohibited mode. You can
> use mdrun by skipping that GPU, i.e. setting the CUDA_VISIBLE_DEVICES
> environment variable.
>
> BTW, what you shared is  not your full log! It would have been (and
> will be in the future) helpful if you actually shared the _full_ log
> file so we get all information not just what you find useful to paste
> in your reply; in this particular case seeing the hardware detection
> report would have helped a bit.
>
> Cheers,
> --
> Szilárd
>
>
> On Fri, Feb 16, 2018 at 1:55 PM, Osmany Guirola Cruz
> <osmany.guir...@biocomp.cigb.edu.cu> wrote:
> > This is the output with gromacs 2018 and cuda 9
> > -
> > --Program: gmx
> > mdrun, version 2018Source file: src/gromacs/gpu_utils/gpu_utils.cu
> > (line 735)Function:void findGpus(gmx_gpu_info_t*)
> > Assertion failed:Condition: cudaSuccess ==
> > cudaPeekAtLastError()Should
> > be cudaSuccess
> > For more information and tips for troubleshooting, please check the
> > GROMACSwebsite at http://www.gromacs.org/Documentation/Errors
> > --
> > -
> >
> > and this is the log
> > Log file opened on Fri Feb 16 07:49:19 2018Host: draco  pid:
> > 20855  rank ID: 0  number of ranks:  1   :-)
> > GROMACS - gmx mdrun, 2018 (-:
> > GROMACS is written by: Emile
> > Apol  Rossen Apostolov  Herman J.C. BerendsenPar
> > BjelkmarAldert van Buuren   Rudi van Drunen Anton
> > FeenstraGerrit Groenhof   Christoph Junghans   Anca
> > HamuraruVincent Hindriksen Dimitrios KarkoulisPeter
> > KassonJiri Kraus  Carsten Kutzner  Per Larsson
> > Justin A. LemkulViveca LindahlMagnus 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
> > atUppsala University, Stockholm University andthe 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
> > itunder
> > the terms of the GNU Lesser General Public Licenseas published by the
> > Free Software Foundation; either version 2.1of the License, or (at
> > your
> > option) any later version.
> > GROMACS:  gmx mdrun, version
> > 2018Executable:   /usr/local/gromacs/bin/gmxData
> > prefix:  /usr/local/gromacsWorking
> > dir:  /home/osmany/Downloads/RASCommand line:  gmx mdrun -deffnm md
> > GROMACS version:2018Precisio

Re: [gmx-users] GPU problem with running gromacs.2018

2018-02-16 Thread Osmany Guirola Cruz

Hi,
When I send the full log  I received this mail from the list.

-


Your mail to 'gromacs.org_gmx-users' with the subject

Re: [gmx-users] GPU problem with running gromacs.2018

Is being held until the list moderator can review it for approval.

The reason it is being held:

Message body is too big: 60010 bytes with a limit of 50 KB

Either the message will get posted to the list, or you will receive
notification of the moderator's decision.  If you would like to cancel
this posting, please visit the following URL:

https://maillist.sys.kth.se/mailman/confirm/gromacs.org_gmx-users/1
29a1575b806c54484b39d65032d5862b41be235



--





-Original Message-
From: Szilárd Páll <pall.szil...@gmail.com>
Reply-to: gmx-us...@gromacs.org
To: Discussion list for GROMACS users <gmx-us...@gromacs.org>
Subject: Re: [gmx-users] GPU problem with running gromacs.2018
Date: Fri, 16 Feb 2018 20:06:05 +0100

Hi,

Indeed, this is an issue introduced in the 2018 release which aborts
mdrun if an error is encountered during GPU detection; My first guess
is that one of your GPUs is in exclusive or prohibited mode. You can
use mdrun by skipping that GPU, i.e. setting the CUDA_VISIBLE_DEVICES
environment variable.

BTW, what you shared is  not your full log! It would have been (and
will be in the future) helpful if you actually shared the _full_ log
file so we get all information not just what you find useful to paste
in your reply; in this particular case seeing the hardware detection
report would have helped a bit.

Cheers,
--
Szilárd


On Fri, Feb 16, 2018 at 1:55 PM, Osmany Guirola Cruz
<osmany.guir...@biocomp.cigb.edu.cu> wrote:
> This is the output with gromacs 2018 and cuda 9
> -
> --Program: gmx
> mdrun, version 2018Source file: src/gromacs/gpu_utils/gpu_utils.cu
> (line 735)Function:void findGpus(gmx_gpu_info_t*)
> Assertion failed:Condition: cudaSuccess ==
> cudaPeekAtLastError()Should
> be cudaSuccess
> For more information and tips for troubleshooting, please check the
> GROMACSwebsite at http://www.gromacs.org/Documentation/Errors
> --
> -
> 
> and this is the log
> Log file opened on Fri Feb 16 07:49:19 2018Host: draco  pid:
> 20855  rank ID: 0  number of ranks:  1   :-)
> GROMACS - gmx mdrun, 2018 (-:
> GROMACS is written by: Emile
> Apol  Rossen Apostolov  Herman J.C. BerendsenPar
> BjelkmarAldert van Buuren   Rudi van Drunen Anton
> FeenstraGerrit Groenhof   Christoph Junghans   Anca
> HamuraruVincent Hindriksen Dimitrios KarkoulisPeter
> KassonJiri Kraus  Carsten Kutzner  Per Larsson
> Justin A. LemkulViveca LindahlMagnus 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
> atUppsala University, Stockholm University andthe 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
> itunder
> the terms of the GNU Lesser General Public Licenseas published by the
> Free Software Foundation; either version 2.1of the License, or (at
> your
> option) any later version.
> GROMACS:  gmx mdrun, version
> 2018Executable:   /usr/local/gromacs/bin/gmxData
> prefix:  /usr/local/gromacsWorking
> dir:  /home/osmany/Downloads/RASCommand line:  gmx mdrun -deffnm md
> GROMACS version:2018Precision:  singleMemory
> model:   64 bitMPI library:thread_mpiOpenMP
> support: enabled (GMX_OPENMP_MAX_THREADS = 64)GPU
> support:CUDASIMD instructions:  SSE4.1FFT
> library:fftw-
> 3.3.7-sse2-avxRDTSCP usage:   disabledTNG
> support:enabledHwloc support:  hwloc-1.11.6Tracing
> support:disabledBuilt on:   2018-02-14 14:05:11Built
> by:   osmany@draco [CMAKE]Build OS/arch:  Linux 4.14.0-3-
> amd64 x86_64Build CPU vendor:   IntelBuild CPU brand:Intel(R)
> Core(TM)2 Quad CPUQ9650  @ 3.00GHzBuild CPU family:   6   Model:
> 23   Stepping: 10Build CPU features: apic clfsh cmov cx8 cx16 intel
> lahf mmx msr pdcm pse sse2 sse3 sse4.1 ssse3C
> compiler: /usr/bin/gcc-6 GNU 6.4.0C compiler flags

Re: [gmx-users] GPU problem with running gromacs.2018

2018-02-16 Thread Szilárd Páll

Hi,

Indeed, this is an issue introduced in the 2018 release which aborts
mdrun if an error is encountered during GPU detection; My first guess
is that one of your GPUs is in exclusive or prohibited mode. You can
use mdrun by skipping that GPU, i.e. setting the CUDA_VISIBLE_DEVICES
environment variable.

BTW, what you shared is  not your full log! It would have been (and
will be in the future) helpful if you actually shared the _full_ log
file so we get all information not just what you find useful to paste
in your reply; in this particular case seeing the hardware detection
report would have helped a bit.

Cheers,
--
Szilárd


On Fri, Feb 16, 2018 at 1:55 PM, Osmany Guirola Cruz
 wrote:
> This is the output with gromacs 2018 and cuda 9
> ---Program: gmx
> mdrun, version 2018Source file: src/gromacs/gpu_utils/gpu_utils.cu
> (line 735)Function:void findGpus(gmx_gpu_info_t*)
> Assertion failed:Condition: cudaSuccess == cudaPeekAtLastError()Should
> be cudaSuccess
> For more information and tips for troubleshooting, please check the
> GROMACSwebsite at http://www.gromacs.org/Documentation/Errors--
> -
>
> and this is the log
> Log file opened on Fri Feb 16 07:49:19 2018Host: draco  pid:
> 20855  rank ID: 0  number of ranks:  1   :-)
> GROMACS - gmx mdrun, 2018 (-:
> GROMACS is written by: Emile
> Apol  Rossen Apostolov  Herman J.C. BerendsenPar
> BjelkmarAldert van Buuren   Rudi van Drunen Anton
> FeenstraGerrit Groenhof   Christoph Junghans   Anca
> HamuraruVincent Hindriksen Dimitrios KarkoulisPeter
> KassonJiri Kraus  Carsten Kutzner  Per Larsson
> Justin A. LemkulViveca LindahlMagnus 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
> atUppsala University, Stockholm University andthe 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 itunder
> the terms of the GNU Lesser General Public Licenseas published by the
> Free Software Foundation; either version 2.1of the License, or (at your
> option) any later version.
> GROMACS:  gmx mdrun, version
> 2018Executable:   /usr/local/gromacs/bin/gmxData
> prefix:  /usr/local/gromacsWorking
> dir:  /home/osmany/Downloads/RASCommand line:  gmx mdrun -deffnm md
> GROMACS version:2018Precision:  singleMemory
> model:   64 bitMPI library:thread_mpiOpenMP
> support: enabled (GMX_OPENMP_MAX_THREADS = 64)GPU
> support:CUDASIMD instructions:  SSE4.1FFT library:fftw-
> 3.3.7-sse2-avxRDTSCP usage:   disabledTNG
> support:enabledHwloc support:  hwloc-1.11.6Tracing
> support:disabledBuilt on:   2018-02-14 14:05:11Built
> by:   osmany@draco [CMAKE]Build OS/arch:  Linux 4.14.0-3-
> amd64 x86_64Build CPU vendor:   IntelBuild CPU brand:Intel(R)
> Core(TM)2 Quad CPUQ9650  @ 3.00GHzBuild CPU family:   6   Model:
> 23   Stepping: 10Build CPU features: apic clfsh cmov cx8 cx16 intel
> lahf mmx msr pdcm pse sse2 sse3 sse4.1 ssse3C
> compiler: /usr/bin/gcc-6 GNU 6.4.0C compiler flags:-
> msse4.1 -O3 -DNDEBUG -funroll-all-loops -fexcess-
> precision=fast  C++ compiler:   /usr/bin/g++-6 GNU 6.4.0C++
> compiler flags:  -msse4.1-std=c++11   -O3 -DNDEBUG -funroll-all-
> loops -fexcess-precision=fast  CUDA compiler:  /usr/lib/nvidia-
> cuda-toolkit/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,
> V9.0.176CUDA 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;; ;-msse4.1;-std=c++11;-O3;-DNDEBUG;-funroll-all-
> loops;-fexcess-precision=fast;CUDA driver:9.0CUDA
> runtime:   9.0
> --
>
>
> Osmany
>
>
>
>
>
> -Original Message-From: Szilárd Páll Re
> ply-to:

Re: [gmx-users] GPU problem with running gromacs.2018

2018-02-16 Thread Osmany Guirola Cruz

This is the output with gromacs 2018 and cuda 9
---Program: gmx
mdrun, version 2018Source file: src/gromacs/gpu_utils/gpu_utils.cu
(line 735)Function:void findGpus(gmx_gpu_info_t*)
Assertion failed:Condition: cudaSuccess == cudaPeekAtLastError()Should
be cudaSuccess
For more information and tips for troubleshooting, please check the
GROMACSwebsite at http://www.gromacs.org/Documentation/Errors--
-

and this is the log
Log file opened on Fri Feb 16 07:49:19 2018Host: draco  pid:
20855  rank ID: 0  number of ranks:  1   :-)
GROMACS - gmx mdrun, 2018 (-:
GROMACS is written by: Emile
Apol  Rossen Apostolov  Herman J.C. BerendsenPar
BjelkmarAldert van Buuren   Rudi van Drunen Anton
FeenstraGerrit Groenhof   Christoph Junghans   Anca
HamuraruVincent Hindriksen Dimitrios KarkoulisPeter
KassonJiri Kraus  Carsten Kutzner  Per Larsson 
Justin A. LemkulViveca LindahlMagnus 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
atUppsala University, Stockholm University andthe 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 itunder
the terms of the GNU Lesser General Public Licenseas published by the
Free Software Foundation; either version 2.1of the License, or (at your
option) any later version.
GROMACS:  gmx mdrun, version
2018Executable:   /usr/local/gromacs/bin/gmxData
prefix:  /usr/local/gromacsWorking
dir:  /home/osmany/Downloads/RASCommand line:  gmx mdrun -deffnm md
GROMACS version:2018Precision:  singleMemory
model:   64 bitMPI library:thread_mpiOpenMP
support: enabled (GMX_OPENMP_MAX_THREADS = 64)GPU
support:CUDASIMD instructions:  SSE4.1FFT library:fftw-
3.3.7-sse2-avxRDTSCP usage:   disabledTNG
support:enabledHwloc support:  hwloc-1.11.6Tracing
support:disabledBuilt on:   2018-02-14 14:05:11Built
by:   osmany@draco [CMAKE]Build OS/arch:  Linux 4.14.0-3-
amd64 x86_64Build CPU vendor:   IntelBuild CPU brand:Intel(R)
Core(TM)2 Quad CPUQ9650  @ 3.00GHzBuild CPU family:   6   Model:
23   Stepping: 10Build CPU features: apic clfsh cmov cx8 cx16 intel
lahf mmx msr pdcm pse sse2 sse3 sse4.1 ssse3C
compiler: /usr/bin/gcc-6 GNU 6.4.0C compiler flags:-
msse4.1 -O3 -DNDEBUG -funroll-all-loops -fexcess-
precision=fast  C++ compiler:   /usr/bin/g++-6 GNU 6.4.0C++
compiler flags:  -msse4.1-std=c++11   -O3 -DNDEBUG -funroll-all-
loops -fexcess-precision=fast  CUDA compiler:  /usr/lib/nvidia-
cuda-toolkit/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,
V9.0.176CUDA 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;; ;-msse4.1;-std=c++11;-O3;-DNDEBUG;-funroll-all-
loops;-fexcess-precision=fast;CUDA driver:9.0CUDA
runtime:   9.0
--


Osmany





-Original Message-From: Szilárd Páll Re
ply-to: gmx-users@gromacs.orgTo: Discussion list for GROMACS users Subject: Re: [gmx-users] GPU problem with running
gromacs.2018Date: Thu, 15 Feb 2018 18:23:05 +0100
Please provide a full log file output.--Szilárd

On Thu, Feb 15, 2018 at 6:11 PM, Osmany Guirola Cruz wrote:
> Hi
> 
> I am having problems running mdrun command compiled with GPU
> support(cuda 9.0).
> here is  the output of the mdrun command
> 
> 
> Using 1 MPI thread
> Using 4 OpenMP threads
> 
> 1 compatible GPU is present, with ID 0
> 1 GPU auto-selected for this run.
> Mapping of GPU ID to the 1 PP rank in this node: 0
> 
> 
> WARNING: Just caught a previously occurred CUDA error (no kernel
> image
> is available for execution on the device), will try to continue.
> 
> 
> ---
> Program: gmx mdrun, version 2016.4
> Source file:

Re: [gmx-users] GPU problem with running gromacs.2018

2018-02-15 Thread Osmany Guirola Cruz

Yes, it is true, sorry, but I have problems with both. With version
2018 the error it's diferent. that's why i compiled an older version.
 

Osmany


-Original Message-
From: Szilárd Páll <pall.szil...@gmail.com>
Reply-to: gmx-us...@gromacs.org
To: Discussion list for GROMACS users <gmx-us...@gromacs.org>
Subject: Re: [gmx-users] GPU problem with running gromacs.2018
Date: Thu, 15 Feb 2018 18:23:51 +0100

PS: Also, what you pasted in here states "2016.4", but your subject
claims version 2018
--
Szilárd


On Thu, Feb 15, 2018 at 6:23 PM, Szilárd Páll <pall.szil...@gmail.com>
wrote:
> Please provide a full log file output.
> --
> Szilárd
> 
> 
> On Thu, Feb 15, 2018 at 6:11 PM, Osmany Guirola Cruz
> <osmany.guir...@biocomp.cigb.edu.cu> wrote:
> > Hi
> > 
> > I am having problems running mdrun command compiled with GPU
> > support(cuda 9.0).
> > here is  the output of the mdrun command
> > 
> > 
> > Using 1 MPI thread
> > Using 4 OpenMP threads
> > 
> > 1 compatible GPU is present, with ID 0
> > 1 GPU auto-selected for this run.
> > Mapping of GPU ID to the 1 PP rank in this node: 0
> > 
> > 
> > WARNING: Just caught a previously occurred CUDA error (no kernel
> > image
> > is available for execution on the device), will try to continue.
> > 
> > 
> > ---
> > Program: gmx mdrun, version 2016.4
> > Source file: src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu (line 740)
> > 
> > Fatal error:
> > cudaFuncSetCacheConfig failed: invalid device function
> > 
> > For more information and tips for troubleshooting, please check the
> > GROMACS
> > website at http://www.gromacs.org/Documentation/Errors
> > ...
> > 
> > 
> > Thanks.
> > Osmany
> > 
> > --
> > Gromacs Users mailing list
> > 
> > * Please search the archive at http://www.gromacs.org/Support/Maili
> > ng_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.
-- 
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] GPU problem with running gromacs.2018

2018-02-15 Thread Szilárd Páll

PS: Also, what you pasted in here states "2016.4", but your subject
claims version 2018
--
Szilárd


On Thu, Feb 15, 2018 at 6:23 PM, Szilárd Páll  wrote:
> Please provide a full log file output.
> --
> Szilárd
>
>
> On Thu, Feb 15, 2018 at 6:11 PM, Osmany Guirola Cruz
>  wrote:
>> Hi
>>
>> I am having problems running mdrun command compiled with GPU
>> support(cuda 9.0).
>> here is  the output of the mdrun command
>>
>> 
>> Using 1 MPI thread
>> Using 4 OpenMP threads
>>
>> 1 compatible GPU is present, with ID 0
>> 1 GPU auto-selected for this run.
>> Mapping of GPU ID to the 1 PP rank in this node: 0
>>
>>
>> WARNING: Just caught a previously occurred CUDA error (no kernel image
>> is available for execution on the device), will try to continue.
>>
>>
>> ---
>> Program: gmx mdrun, version 2016.4
>> Source file: src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu (line 740)
>>
>> Fatal error:
>> cudaFuncSetCacheConfig failed: invalid device function
>>
>> For more information and tips for troubleshooting, please check the
>> GROMACS
>> website at http://www.gromacs.org/Documentation/Errors
>> ...
>>
>>
>> Thanks.
>> Osmany
>>
>> --
>> 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.
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Re: [gmx-users] GPU problem with running gromacs.2018

2018-02-15 Thread Szilárd Páll

Please provide a full log file output.
--
Szilárd


On Thu, Feb 15, 2018 at 6:11 PM, Osmany Guirola Cruz
 wrote:
> Hi
>
> I am having problems running mdrun command compiled with GPU
> support(cuda 9.0).
> here is  the output of the mdrun command
>
> 
> Using 1 MPI thread
> Using 4 OpenMP threads
>
> 1 compatible GPU is present, with ID 0
> 1 GPU auto-selected for this run.
> Mapping of GPU ID to the 1 PP rank in this node: 0
>
>
> WARNING: Just caught a previously occurred CUDA error (no kernel image
> is available for execution on the device), will try to continue.
>
>
> ---
> Program: gmx mdrun, version 2016.4
> Source file: src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu (line 740)
>
> Fatal error:
> cudaFuncSetCacheConfig failed: invalid device function
>
> For more information and tips for troubleshooting, please check the
> GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> ...
>
>
> Thanks.
> Osmany
>
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[gmx-users] GPU problem with running gromacs.2018

2018-02-15 Thread Osmany Guirola Cruz

Hi 

I am having problems running mdrun command compiled with GPU
support(cuda 9.0).
here is  the output of the mdrun command


Using 1 MPI thread
Using 4 OpenMP threads 

1 compatible GPU is present, with ID 0
1 GPU auto-selected for this run.
Mapping of GPU ID to the 1 PP rank in this node: 0


WARNING: Just caught a previously occurred CUDA error (no kernel image
is available for execution on the device), will try to continue.


---
Program: gmx mdrun, version 2016.4
Source file: src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu (line 740)

Fatal error:
cudaFuncSetCacheConfig failed: invalid device function

For more information and tips for troubleshooting, please check the
GROMACS
website at http://www.gromacs.org/Documentation/Errors
...


Thanks.
Osmany

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Re: [gmx-users] GPU problem with running gromacs.2018

Re: [gmx-users] GPU problem with running gromacs.2018

Re: [gmx-users] GPU problem with running gromacs.2018

Re: [gmx-users] GPU problem with running gromacs.2018

Re: [gmx-users] GPU problem with running gromacs.2018

Re: [gmx-users] GPU problem with running gromacs.2018

Re: [gmx-users] GPU problem with running gromacs.2018

[gmx-users] GPU problem with running gromacs.2018

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