Szilárd, I tried the build using a PATH without the Intel compilers and NOT including the directives -DGMX_EXTERNAL_BLAS=OFF and -DGMX_EXTERNAL_LAPACK=OFF and it used the FFTW 3.2 wrappers to MKL. Here is the output from mdrun -version:
Program: mdrun Gromacs version: VERSION 4.6.1 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: SSE4.1 FFT library: FFTW 3.2 wrappers to MKL Large file support: enabled RDTSCP usage: enabled Built on: Mon Jun 10 15:34:03 CDT 2013 Built by: softwaremgmt@warp2-login.cluster<mailto:softwaremgmt@warp2-login.cluster> [CMAKE] Build OS/arch: Linux 2.6.18-308.20.1.el5 x86_64 Build CPU vendor: GenuineIntel Build CPU brand: Intel(R) Xeon(R) CPU E5520 @ 2.27GHz Build CPU family: 6 Model: 26 Stepping: 5 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pdcm popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 C compiler: /opt/centos/devtoolset-1.0/root/usr/bin/gcc GNU gcc (GCC) 4.7.0 20120507 (Red Hat 4.7.0-5) C compiler flags: -msse4.1 -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG All the regressiontests failed. So it appears that, at least for my system, I need to include the directives to not use the external BLAS/LAPACK. Amil On Jun 10, 2013, at 12:12 PM, Szilárd Páll [via GROMACS] wrote: Amil, It looks like there is a mixup in your software configuration and mdrun is linked against libguide.so, the OpenMP library part of the Intel compiler v11 which gets loaded early and is probably causing the crash. This library was probably pulled in implicitly by MKL which the build system detected and tried to use for BLAS/LAPACK (note that you have "FFT library: FFTW 3.2 wrappers to MKL" in the log and I assume you intended to use FFTW). I was under the impression that this issue was solved in 4.6.1 (http://redmine.gromacs.org/issues/1067), but perhaps that's not the case. I suggest you make sure that mdrun is not linked against any Intel library. The easiest way to achieve this is to either: - set -DGMX_EXTERNAL_BLAS=OFF and -DGMX_EXTERNAL_LAPACK=OFF so that the internal BLAS/LAPACK is used or - make sure that the Intel Compilers/MKL installation is not in the path so that the build system does not detect it. Check the mdrun -version output, specifically the reported "FFT library", after you recompile mdrun. Cheers, -- Szilárd On Mon, Jun 10, 2013 at 4:57 PM, Amil Anderson <[hidden email]<x-msg://32/user/SendEmail.jtp?type=node&node=5008989&i=0>> wrote: > Roland, > > Here is the output from the debug run with the stack trace: > > [aanderson@warp2-login gmxdemo]$ gdb mdrun > GNU gdb Fedora (6.8-27.el5) > Copyright (C) 2008 Free Software Foundation, Inc. > License GPLv3+: GNU GPL version 3 or later <http://gnu.org/licenses/gpl.html> > This is free software: you are free to change and redistribute it. > There is NO WARRANTY, to the extent permitted by law. Type "show copying" > and "show warranty" for details. > This GDB was configured as "x86_64-redhat-linux-gnu"... > (gdb) run -nt 1 -s cpeptide_em -o cpeptide_em -c cpeptide_b4pr -v > Starting program: /shared/software/gromacs-4.6.1/bin/mdrun -nt 1 -s > cpeptide_em -o cpeptide_em -c cpeptide_b4pr -v > [Thread debugging using libthread_db enabled] > :-) G R O M A C S (-: > > Gromacs Runs On Most of All Computer Systems > > :-) VERSION 4.6.1 (-: > ... > > Back Off! I just backed up md.log to ./#md.log.18# > Reading file cpeptide_em.tpr, VERSION 4.6.1 (single precision) > Using 1 MPI thread > [New Thread 0x2b5fe6188ee0 (LWP 19572)] > > Program received signal SIGSEGV, Segmentation fault. > 0x00002b5fe3865479 in omp_set_num_threads () > from /shared/software/intel/Compiler/11.1/046/lib/intel64/libguide.so > (gdb) bt > #0 0x00002b5fe3865479 in omp_set_num_threads () > from /shared/software/intel/Compiler/11.1/046/lib/intel64/libguide.so > #1 0x00002b5fe514c7f8 in gmx_omp_set_num_threads (num_threads=1) > at /shared/software/temp/gromacs-4.6.1/include/vec.h:885 > #2 0x00002b5fe5199862 in gmx_omp_nthreads_init (fplog=0x17e14b70, > cr=0x17e14010, nthreads_hw_avail=16, omp_nthreads_req=1, > omp_nthreads_pme_req=1, bThisNodePMEOnly=0, bFullOmpSupport=0) > at /shared/software/temp/gromacs-4.6.1/include/vec.h:885 > #3 0x0000000000410a6a in mdrunner (hw_opt=0x7fff7f3d78c0, fplog=0x17e14b70, > cr=0x17e14010, nfile=36, fnm=0x7fff7f3d7a50, oenv=0x17e146d0, bVerbose=1, > bCompact=1, nstglobalcomm=-1, ddxyz=0x7fff7f3d7310, dd_node_order=1, > rdd=0, rconstr=0, dddlb_opt=0x438449 "auto", dlb_scale=0.800000012, > ddcsx=0x0, ddcsy=0x0, ddcsz=0x0, nbpu_opt=0x438449 "auto", > nsteps_cmdline=-2, nstepout=100, resetstep=-1, nmultisim=0, repl_ex_nst=0, > repl_ex_nex=0, repl_ex_seed=-1, pforce=-1, cpt_period=15, max_hours=-1, > deviceOptions=0x43846c "", Flags=1055744) > at /shared/software/temp/gromacs-4.6.1/include/vec.h:885 > #4 0x0000000000429cd1 in cmain (argc=1, argv=0x7fff7f3d8c18) > at /shared/software/temp/gromacs-4.6.1/include/vec.h:885 > #5 0x0000000000430fd8 in main (argc=10, argv=0x7fff7f3d8c18) > at /shared/software/temp/gromacs-4.6.1/src/kernel/main.c:29 > (gdb) > > > I compiled with gcc-4.7.0 so I'm surprised to see a reference to the Intel > compiler. > > Amil > > On Jun 9, 2013, at 6:08 PM, Roland Schulz [via GROMACS] wrote: > > Hi, > > based on Mark's idea I would have thought that the cpu detection would > have already failed during cmake. But it seems it detected SSE4.1 > correctly. > Could you post the stack trace for the crash? (see previous mail for > instructions) > > Roland > > On Sun, Jun 9, 2013 at 4:42 PM, Amil Anderson <[hidden > email]<x-msg://16/user/SendEmail.jtp?type=node&node=5008945&i=0>> wrote: > >> Roland, >> >> I have posted the cmake output (cmake-4.6.1) and the file CMakeError.log at >> the usual >> >> https://www.dropbox.com/sh/h6867f7ivl5pcl9/j9gt9CsVdP >> >> I see there are some errors but don't know what to make of them. >> >> Thanks, >> Amil >> >> >> >> -- >> View this message in context: >> http://gromacs.5086.x6.nabble.com/mdrun-segmentation-fault-for-new-build-of-gromacs-4-6-1-tp5008873p5008944.html >> Sent from the GROMACS Users Forum mailing list archive at >> Nabble.com<http://Nabble.com<http://Nabble.com/>>. >> -- >> gmx-users mailing list [hidden >> email]<x-msg://16/user/SendEmail.jtp?type=node&node=5008945&i=1> >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> * Please don't post (un)subscribe requests to the list. 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