[gmx-users] Recent successful compile on Mac Pro with OpenCL? Failing Test #20: MdrunTests
Steffen Graether
graether at uoguelph.ca
Wed Aug 16 17:02:37 CEST 2017
Hi Mark,
Are there any other suggestions you would have for me to try? I would happily provide someone with remote access to my computer but the University now requires all on campus connections to go through a VPN.
Regards,
Steffen
--
Steffen Graether, Ph.D.
Associate Professor
University of Guelph
office: SCIE 2255
phone: 519-824-4120 ext. 56457
fax: 519-837-1802
On Aug 14, 2017, at 10:21 AM, Mark Abraham <mark.j.abraham at gmail.com<mailto:mark.j.abraham at gmail.com>> wrote:
Hi,
OK. That might be hard to work out how to fix, because I'm not sure we have
a Mac+AMD machine around. My guess is that somehow the compilation in the
driver assumes the use of xcode compilers, so that might be a thing for you
to try. The file it can't find is one that is installed as part of GROMACS,
but which is in a path that ought to be given to the OpenCL compiler with
-I. Yet somehow that is lost.
Mark
On Mon, Aug 14, 2017 at 2:52 PM Steffen Graether <graether at uoguelph.ca<mailto:graether at uoguelph.ca>>
wrote:
Hi Mark,
Here are the results for a few different runs:
(1) gmx mdrun -v -deffnm md_0_1 -nb cpu
Runs fine and completes
(2) gmx mdrun -v -deffnm md_0_1
Gives a similar error message:
-------------------------------------------------------
Program: gmx 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
-------------------------------------------------------
(3) gmx mdrun -v -deffnm md_0_1 -gpu_id 0
Gives the same as (2)
Regards,
Steffen
1. Re: Recent successful compile on Mac Pro with OpenCL? Failing
Test #20: MdrunTests (Mark Abraham)
From: Mark Abraham <mark.j.abraham at gmail.com<mailto:mark.j.abraham at gmail.com><mailto:
mark.j.abraham at gmail.com<mailto:mark.j.abraham at gmail.com>>>
Subject: Re: [gmx-users] Recent successful compile on Mac Pro with OpenCL?
Failing Test #20: MdrunTests
Date: August 14, 2017 at 8:12:38 AM EDT
To: gmx-users at gromacs.org<mailto:gmx-users at gromacs.org><mailto:gmx-users at gromacs.org>, "
gromacs.org_gmx-users at maillist.sys.kth.se<mailto:gromacs.org_gmx-users at maillist.sys.kth.se><mailto:
gromacs.org_gmx-users at maillist.sys.kth.se<mailto:gromacs.org_gmx-users at maillist.sys.kth.se>>" <
gromacs.org_gmx-users at maillist.sys.kth.se<mailto:gromacs.org_gmx-users at maillist.sys.kth.se><mailto:
gromacs.org_gmx-users at maillist.sys.kth.se<mailto:gromacs.org_gmx-users at maillist.sys.kth.se>>>
Hi,
That's a bit mysterious, because we check that that works in our automated
testing. If running a simulation works then everything is fine, but it's
possible the same error arises. Can you try that, please, and report back?
Mark
On Fri, 11 Aug 2017 23:48 Steffen Graether <graether at uoguelph.ca<mailto:graether at uoguelph.ca><mailto:
graether at uoguelph.ca<mailto:graether at uoguelph.ca>>> wrote:
Hi,
I am trying to compile GROMACS 2016.3 on a Mac Pro (Late 2013) running
macOS 10.12.6. I can get it to compile fine and it can run my own
simulation fine on CPU only, but I am having difficulty getting to work
with the GPU (FirePro D500).
Used cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_GPU=on -DGMX_USE_OPENCL=on
-DREGRESSIONTEST_DOWNLOAD=ON
Tried both clang (version 8) and gcc (version 7), also tried 2016.2 but I
always get this error from Test #20: MdrunTests:
*******
Compilation of source file
/Users/graether/Downloads/tmp/gromacs-2016.3/src/gromacs/mdlib/nbnxn_ocl/
nbnxn_ocl_kernels.cl failed!
-- Used build options: -DWARP_SIZE_TEST=64 -D_AMD_SOURCE_
-DGMX_OCL_FASTGEN -DEL_CUTOFF -DEELNAME=_ElecCut -DLJ_COMB_GEOM
-DVDWNAME=_VdwLJCombGeom -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/Users/graether/Downloads/tmp/gromacs-2016.3/src/gromacs/mdlib/nbnxn_ocl
--------------LOG START---------------
<program source>:61:10: fatal error: 'nbnxn_ocl_kernels.clh' file not found
#include FLAVOR_LEVEL_GENERATOR
^
<program source>:49:36: note: expanded from macro 'FLAVOR_LEVEL_GENERATOR'
#define FLAVOR_LEVEL_GENERATOR "nbnxn_ocl_kernels.clh"
^
---------------LOG END----------------
-------------------------------------------------------
Program: mdrun-test, version 2016.3
Source file: src/gromacs/gpu_utils/ocl_compiler.cpp (line 482)
Function: _cl_program* gmx::ocl::compileProgram(FILE*, const string&,
const string&, cl_context, cl_device_id, ocl_vendor_id_t)
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_BUILD_PROGRAM_FAILURE
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
******
All the other tests are successful.
Regards,
Steffen
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