[gmx-users] Could not build OpenCL program, error was CL_INVALID_BUILD_OPTIONS

Tue Feb 21 09:00:13 CET 2017

Hi,

yes, different .tpr files. 

I reboot, then the CL compiler couldn’t find “nbnxn_ocl_kernels.clh".

A fresh compile of mdrun solved my issue.

thanks, 

uliano

> On 20 Feb 2017, at 17:33, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> 
> Hi,
> 
> Are you saying that different .tpr files (and/or -cpi checkpoint files)
> either run or do not run with the same GROMACS installation?
> 
> A reboot is worth trying, in case the GPU driver (which contains the OpenCL
> runtime, which does the compilation) is somehow in a confused state.
> 
> Mark
> 
> On Mon, Feb 20, 2017 at 3:57 PM Uliano Guerrini <uliano.guerrini at unimi.it>
> wrote:
> 
>> Hi Mark,
>> 
>> the only thing that has changed is the dataset undergoing simulation,
>> before this one they all worked smoothly (and they still work, I checked).
>> Single GPU doesn’t work either.
>> 
>> uliano
>> 
>>> On 20 Feb 2017, at 14:55, Mark Abraham <mark.j.abraham at gmail.com> wrote:
>>> 
>>> Hi,
>>> 
>>> What changed between when it used to work and now it does not? GROMACS
>>> version upgrade? System update? GPU driver upgrade? Phase of the moon?
>> :-)
>>> There's supposed to be output between LOG_START and LOG_END if the
>>> compilation ran, but it seems to not have reached that point. Yet the
>>> preprocessor options seem well formed.
>>> 
>>> Does a single-GPU run work, e.g. mdrun -ntmpi 1?
>>> 
>>> Mark
>>> 
>>> On Mon, Feb 20, 2017 at 11:37 AM Uliano Guerrini <
>> uliano.guerrini at unimi.it>
>>> wrote:
>>> 
>>>> Hi,
>>>> 
>>>> I have gromacs 2016.2 (2016.1 was the same) installed on a MacPro with a
>>>> dual AMD D500 graphic card. Mdrun used to work fine with OPENCL giving
>> some
>>>> nice (~3x) speed increase until the last simulation gave me this:
>>>> 
>>>> […]
>>>> Command line:
>>>> mdrun -v -s md.tpr
>>>> 
>>>> 
>>>> Back Off! I just backed up md.log to ./#md.log.9#
>>>> 
>>>> Running on 1 node with total 12 cores, 12 logical cores, 2 compatible
>> GPUs
>>>> Hardware detected:
>>>> CPU info:
>>>>   Vendor: Intel
>>>>   Brand:  Intel(R) Xeon(R) CPU E5-1650 v2 @ 3.50GHz
>>>>   SIMD instructions most likely to fit this hardware: AVX_256
>>>>   SIMD instructions selected at GROMACS compile time: AVX_256
>>>> 
>>>> Hardware topology: Only logical processor count
>>>> GPU info:
>>>>   Number of GPUs detected: 2
>>>>   #0: name: AMD Radeon HD - FirePro D500 Compute Engine, vendor: AMD,
>>>> device version: OpenCL 1.2 , stat: compatible
>>>>   #1: name: AMD Radeon HD - FirePro D500 Compute Engine, vendor: AMD,
>>>> device version: OpenCL 1.2 , stat: compatible
>>>> 
>>>> Reading file md.tpr, VERSION 2016.2 (single precision)
>>>> Changing nstlist from 10 to 40, rlist from 1.2 to 1.247
>>>> 
>>>> Using 2 MPI threads
>>>> Using 6 OpenMP threads per tMPI thread
>>>> 
>>>> 2 compatible GPUs are present, with IDs 0,1
>>>> 2 GPUs auto-selected for this run.
>>>> Mapping of GPU IDs to the 2 PP ranks in this node: 0,1
>>>> 
>>>> Compilation of source file /opt/gromacs-2016.2/share/gromacs/opencl/
>>>> nbnxn_ocl_kernels.cl failed!
>>>> -- Used build options: -DWARP_SIZE_TEST=64 -D_AMD_SOURCE_
>>>> -DGMX_OCL_FASTGEN_ADD_TWINCUT -DEL_EWALD_ANA -DEELNAME=_ElecEw
>>>> -DLJ_COMB_LB  -DVDWNAME=_VdwLJCombLB -DCENTRAL=22
>>>> -DNBNXN_GPU_NCLUSTER_PER_SUPERCLUSTER=8 -DNBNXN_GPU_CLUSTER_SIZE=8
>>>> -DNBNXN_GPU_JGROUP_SIZE=4 -DNBNXN_MIN_RSQ=3.82e-07f -DIATYPE_SHMEM
>>>> -cl-fast-relaxed-math -I/opt/gromacs-2016.2/share/gromacs/opencl
>>>> --------------LOG START---------------
>>>> ---------------LOG END----------------
>>>> 
>>>> -------------------------------------------------------
>>>> Program:     mdrun, version 2016.2
>>>> Source file: src/gromacs/gpu_utils/ocl_compiler.cpp (line 482)
>>>> Function:    cl_program gmx::ocl::compileProgram(FILE *, const
>> std::string
>>>> &, const std::string &, cl_context, cl_device_id, ocl_vendor_id_t)
>>>> MPI rank:    0 (out of 2)
>>>> 
>>>> Internal error (bug):
>>>> Failed to compile NBNXN kernels for GPU #AMD Radeon HD - FirePro D500
>>>> Compute
>>>> Engine
>>>> Could not build OpenCL program, error was CL_INVALID_BUILD_OPTIONS
>>>> 
>>>> For more information and tips for troubleshooting, please check the
>> GROMACS
>>>> website at http://www.gromacs.org/Documentation/Errors
>>>> -------------------------------------------------------
>>>> uliano at nero:~/Desktop/S1PR1/S1PR1+ML056$
>>>> 
>>>> Any hint on what went wrong and on what could I do to have this working?
>>>> 
>>>> best,
>>>> 
>>>> uliano
>>>> 
>>>> 
>>>> 
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