<div dir="ltr">Hi Carlo,<div><br></div><div>Your hardware looks almost to identical to my macbook, and for me it works without problems. </div><div><br></div><div>Could you</div><div><br></div><div>1) Confirm that the header file in question is present in <span style="font-size:12.800000190734863px">/Users/carlo/Codes/gromacs-</span><wbr style="font-size:12.800000190734863px"><span style="font-size:12.800000190734863px">2018/exe/share/gromacs/opencl</span></div><div><span style="font-size:12.800000190734863px"><br></span></div><div><span style="font-size:12.800000190734863px">2) Try compiling without MPI - this is the only obvious setup difference I can see from what I tried. </span></div><div><span style="font-size:12.800000190734863px"><br></span></div><div><span style="font-size:12.800000190734863px">Cheers,</span></div><div><span style="font-size:12.800000190734863px"><br></span></div><div><span style="font-size:12.800000190734863px">Erik</span></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 11, 2018 at 12:16 PM, Carlo Camilloni <span dir="ltr"><<a href="mailto:carlo.camilloni@gmail.com" target="_blank">carlo.camilloni@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear all,<br>
<br>
First of all once again congratulations for the new gromacs!<br>
<br>
I have just compiled it on my MacBook Pro with OpenCL and after running the regtests I got this single failing test;<br>
<br>
BTW there is this weird output always: 'No option -multi’<br>
<br>
<br>
:-) GROMACS - gmx mdrun, 2018 (-:<br>
<br>
GROMACS is written by:<br>
Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar<br>
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Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson<br>
Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff<br>
Erik Marklund Teemu Murtola Szilard Pall Sander Pronk<br>
Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers<br>
Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf<br>
and the project leaders:<br>
Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel<br>
<br>
Copyright (c) 1991-2000, University of Groningen, The Netherlands.<br>
Copyright (c) 2001-2017, The GROMACS development team at<br>
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check out <a href="http://www.gromacs.org" rel="noreferrer" target="_blank">http://www.gromacs.org</a> for more information.<br>
<br>
GROMACS is free software; you can redistribute it and/or modify it<br>
under the terms of the GNU Lesser General Public License<br>
as published by the Free Software Foundation; either version 2.1<br>
of the License, or (at your option) any later version.<br>
<br>
GROMACS: gmx mdrun, version 2018<br>
Executable: /Users/carlo/Codes/gromacs-<wbr>2018/exe/bin/gmx_mpi<br>
Data prefix: /Users/carlo/Codes/gromacs-<wbr>2018/exe<br>
Working dir: /Users/carlo/Codes/gromacs-<wbr>2018/build/tests/<wbr>regressiontests-2018/complex/<wbr>orientation-restraints<br>
Command line:<br>
gmx_mpi mdrun -notunepme<br>
<br>
Reading file topol.tpr, VERSION 2018 (single precision)<br>
Changing nstlist from 10 to 100, rlist from 2 to 2<br>
<br>
No option -multi<br>
Using 1 MPI process<br>
1 GPU auto-selected for this run.<br>
Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:<br>
PP:0<br>
Compilation of source file /Users/carlo/Codes/gromacs-<wbr>2018/exe/share/gromacs/opencl/<a href="http://nbnxn_ocl_kernels.cl" rel="noreferrer" target="_blank"><wbr>nbnxn_ocl_kernels.cl</a> failed!<br>
-- 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_<wbr>SUPERCLUSTER=8 -DNBNXN_GPU_CLUSTER_SIZE=8 -DNBNXN_GPU_JGROUP_SIZE=4 -DGMX_NBNXN_PRUNE_KERNEL_J4_<wbr>CONCURRENCY=4 -DNBNXN_MIN_RSQ=3.82e-07f -DIATYPE_SHMEM -cl-fast-relaxed-math -I/Users/carlo/Codes/gromacs-<wbr>2018/exe/share/gromacs/opencl<br>
--------------LOG START---------------<br>
<program source>:80:10: fatal error: 'nbnxn_ocl_kernel_pruneonly.<wbr>clh' file not found<br>
#include "nbnxn_ocl_kernel_pruneonly.<wbr>clh"<br>
^<br>
---------------LOG END----------------<br>
<br>
------------------------------<wbr>-------------------------<br>
Program: gmx mdrun, version 2018<br>
Source file: src/gromacs/gpu_utils/ocl_<wbr>compiler.cpp (line 502)<br>
Function: cl_program gmx::ocl::compileProgram(FILE *, const std::string &, const std::string &, cl_context, cl_device_id, ocl_vendor_id_t)<br>
<br>
Internal error (bug):<br>
Failed to compile NBNXN kernels for GPU #AMD Radeon Pro 460 Compute Engine<br>
Could not build OpenCL program, error was CL_BUILD_PROGRAM_FAILURE<br>
<br>
For more information and tips for troubleshooting, please check the GROMACS<br>
website at <a href="http://www.gromacs.org/Documentation/Errors" rel="noreferrer" target="_blank">http://www.gromacs.org/<wbr>Documentation/Errors</a><br>
------------------------------<wbr>-------------------------<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD<br>
with errorcode 1.<br>
<br>
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>
You may or may not see output from other processes, depending on<br>
exactly when Open MPI kills them.<br>
——————————————————————————————<wbr>———————<br>
<br>
<br>
<br>
This is the configuration from md.log:<br>
<br>
<br>
gmx_mpi mdrun -notunepme<br>
<br>
GROMACS version: 2018<br>
Precision: single<br>
Memory model: 64 bit<br>
MPI library: MPI<br>
OpenMP support: disabled<br>
GPU support: OpenCL<br>
SIMD instructions: AVX2_256<br>
FFT library: fftw-3.3.5-sse2-avx<br>
RDTSCP usage: enabled<br>
TNG support: enabled<br>
Hwloc support: hwloc-1.11.0<br>
Tracing support: disabled<br>
Built on: 2018-01-11 08:54:21<br>
Built by: <a href="mailto:carlo@dhcp-162-244.celoria26-16000022-smfn_biodip.unimi.it">carlo@dhcp-162-244.celoria26-<wbr>16000022-smfn_biodip.unimi.it</a> [CMAKE]<br>
Build OS/arch: Darwin 17.3.0 x86_64<br>
Build CPU vendor: Intel<br>
Build CPU brand: Intel(R) Core(TM) i7-6700HQ CPU @ 2.60GHz<br>
Build CPU family: 6 Model: 94 Stepping: 3<br>
Build CPU features: aes apic avx avx2 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<br>
C compiler: /Applications/Xcode.app/<wbr>Contents/Developer/Toolchains/<wbr>XcodeDefault.xctoolchain/usr/<wbr>bin/cc AppleClang 9.0.0.9000039<br>
C compiler flags: -march=core-avx2 -Wno-unknown-pragmas -O3 -DNDEBUG<br>
C++ compiler: /Applications/Xcode.app/<wbr>Contents/Developer/Toolchains/<wbr>XcodeDefault.xctoolchain/usr/<wbr>bin/c++ AppleClang 9.0.0.9000039<br>
C++ compiler flags: -march=core-avx2 -std=c++11 -Wno-unknown-pragmas -O3 -DNDEBUG<br>
OpenCL include dir: /System/Library/Frameworks/<wbr>OpenCL.framework<br>
OpenCL library: /System/Library/Frameworks/<wbr>OPENCL.framework<br>
OpenCL version: 1.2<br>
<br>
<br>
Running on 1 node with total 8 cores, 8 logical cores, 1 compatible GPU<br>
Hardware detected on host <a href="http://dhcp-162-244.celoria26-16000022-smfn_biodip.unimi.it" rel="noreferrer" target="_blank">dhcp-162-244.celoria26-<wbr>16000022-smfn_biodip.unimi.it</a> (the node of MPI rank 0):<br>
CPU info:<br>
Vendor: Intel<br>
Brand: Intel(R) Core(TM) i7-6700HQ CPU @ 2.60GHz<br>
Family: 6 Model: 94 Stepping: 3<br>
Features: aes apic avx avx2 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<br>
Hardware topology: Only logical processor count<br>
GPU info:<br>
Number of GPUs detected: 2<br>
#0: name: AMD Radeon Pro 460 Compute Engine, vendor: AMD, device version: OpenCL 1.2 , stat: compatible<br>
#1: name: Intel(R) HD Graphics 530, vendor: Intel Inc., device version: OpenCL 1.2 , stat: incompatible<br>
<br>
<br>
Best,<br>
Carlo<br>
<span class="HOEnZb"><font color="#888888"><br>
<br>
--<br>
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