[gmx-users] does gromacs-4.6 support intel core Quad Q9550 cpu?

Vedat Durmaz durmaz at zib.de
Thu Sep 25 16:30:28 CEST 2014

thanks micro,

there is indeed a log file (below). the only occurrence of "avx" is
related to the FFTW library. is that what you were talking about? i and
does my cpu support avx?.

however, the log file (below) also mentions the cpu feature "sse4.2"
that is obviously not supported by intel core Quad Q9550 cpu

>>> architecture the gromacs binary has been compiled on:
Gromacs version:    VERSION 4.6.5
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-3.3.3-sse2-avx
Large file support: enabled
RDTSCP usage:       enabled
Built on:           Sun Dec 15 04:01:11 UTC 2013
Built by:           buildd at panlong [CMAKE]
Build OS/arch:      Linux 3.2.0-37-generic x86_64
Build CPU vendor:   GenuineIntel
Build CPU brand:    Intel(R) Xeon(R) CPU           E5620  @ 2.40GHz
Build CPU family:   6   Model: 44   Stepping: 2
Build CPU features: aes apic clfsh cmov cx8 cx16 htt lahf_lm mmx msr
nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdtscp sse2 sse3
sse4.1 sse4.2 ssse3
C compiler:         /usr/bin/x86_64-linux-gnu-gcc GNU gcc-4.8.real
(Ubuntu/Linaro 4.8.2-10ubuntu1) 4.8.2
C compiler flags:   -msse4.1    -Wextra -Wno-missing-field-initializers
-Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter
-Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow  
-fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast  -O3
>>> Present hardware specification:
Vendor: GenuineIntel
Brand:  Intel(R) Core(TM)2 Quad CPU    Q9550  @ 2.83GHz
Family:  6  Model: 23  Stepping: 10
Features: apic clfsh cmov cx8 cx16 lahf_lm mmx msr pdcm pse sse2 sse3
sse4.1 ssse3
Acceleration most likely to fit this hardware: SSE4.1
Acceleration selected at GROMACS compile time: SSE4.1

Am 25.09.2014 um 13:36 schrieb Mirco Wahab:
> On 25.09.2014 12:16, Vedat Durmaz wrote:
>> gromacs version 4.6.5 debian/ubuntu binaries from the ubuntu
>> repositories.
>> when we start mdrun, we get an german error message saying:
>> "ungültiger maschinenbefehl" (something like "invalid machine command").
>> when searching the internet i got the feeling that this has something to
>> do with the cpu.
>> cat /proc/cpuinfo yields (among others):
> Does it crash immediately or does mdrun start to write a md.log
> file before it stops?
> You then need the output from md.log where it says for which CPU-
> architecture the gromacs binary has been compiled (optimized)
> by the ubuntu maintainer.
> If the maintainer's machine supported AVX and he didn't
> explicitly select a "lower" instruction set, the binary
> will crash on any machine not supporting AVX.
> my € 0.02
> M.

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