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hi, |
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|
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On Wednesday 08 February 2006 12:18, Mathias Weigt wrote: |
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> Hello! |
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> |
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> I don't know whether to file a bug report or not. First I'd like to hear |
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> some suggestions. |
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> I'm pretty desperate now. |
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> |
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> I cannot get gromacs to run with PME enabled (which requires fftw) on |
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> gentoo. |
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> If I turn off PME the job runs. |
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> |
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> I tried nearly all combinations of fftw (2.1.5, 3.0, 3.1) and also the |
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> two latest gromacs versions (3.2.1-r1, 3.3, 3.3-r1 from bugzilla). |
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> I turned off mpi, sse, 3dnow and resetted CFLAGS to "-O2 -march=i686" |
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> (also on fftw) but nothing gives me a working gromacs :-( |
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> I also tried the (slow) built-in fftpack - same result: gromacs stops |
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> after some steps (sometimes with segfault) |
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> I used gcc (GCC) 3.4.5 (Gentoo 3.4.5, ssp-3.4.5-1.0, pie-8.7.9). |
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> |
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> Did somebody of got gromacs running with PME on gentoo? |
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> The same job runs with the original gromacs-3.2.1-rpms installed on a |
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> SUSE-9.3 system. |
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|
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i`m working sometimes with gromacs, here it works without problems, i`ve |
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tested in the past on gentoo: |
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|
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3.2.1 with fftw 2.1.5 (with mpich) |
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3.3 with fftw 3.0.1 (without mpich) |
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no special optimaztion things |
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|
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My own systems run without problems, also the d.lzm benchmark (included in |
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gromacs benchmark suite) and pme enable works without problems. |
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|
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Linux karpfen 2.6.15-ck3 #1 PREEMPT Mon Feb 6 18:01:33 GMT 2006 i686 AMD |
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Athlon(tm) XP 2400+ AuthenticAMD GNU/Linux |
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|
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CHOST="i686-pc-linux-gnu" |
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CFLAGS="-march=athlon-xp -O3 -pipe -fomit-frame-pointer" |
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|
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(gcc version 3.4.5 (Gentoo 3.4.5, ssp-3.4.5-1.0, pie-8.7.9) |
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|
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What does the log file say? Does it regconze your cpu, and have you started |
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benchmark suite on this system or your own systems. |
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|
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|
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> |
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> Mathias |
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|
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|
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Greetings, |
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|
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Florian |
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|
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-- |
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------------------------------------------------------------------------------- |
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Florian Haberl |
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Computer-Chemie-Centrum |
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Universitaet Erlangen/ Nuernberg |
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Naegelsbachstr 25 |
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D-91052 Erlangen |
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Mailto: florian.haberl AT chemie.uni-erlangen.de |
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------------------------------------------------------------------------------- |
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-- |
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