[gmx-users] problems with gmxtest.pl

[Bernhard Bandow]

Dear users and developers,

the tests were run on one node of a linux cluster employing 8 cores.
Each node is a dual socket blade with two quad core cpus.
/proc/cpuinfo says:

processor       : 0
vendor_id       : GenuineIntel
cpu family      : 6
model           : 23
model name      : Intel(R) Xeon(R) CPU           E5472  @ 3.00GHz
stepping        : 6
cpu MHz         : 2992.496
cache size      : 6144 KB
physical id     : 0
siblings        : 4
core id         : 0
cpu cores       : 4
fpu             : yes
fpu_exception   : yes
cpuid level     : 10
wp              : yes
flags           : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge
mca cmov pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm syscall
nx lm constant_tsc pni monitor ds_cpl vmx est tm2 cx16 xtpr dca lahf_lm
bogomips        : 5990.08
clflush size    : 64
cache_alignment : 64
address sizes   : 38 bits physical, 48 bits virtual
power management:

... until processor 7

The OS is SUSE Linux Enterprise Server 10 (x86_64), version 10,
patchlevel 2.
Gromacs was build on this system as I have posted before.

Best regards

Bernhard Bandow

David van der Spoel schrieb:
> bandow wrote:
>> Dear users and developers of gromacs,
>>
>> despite checking for the usage of the proper version of tests after
>> upgrading to gromacs-4.0.4 the test suite still produces results with
>> the status FAILED. This is the case for some tests in kernel, complex,
>> and pdb2gmx.
>> For example kernel020 fails with
> 
> So how is this done? Hardware, OS, #cpus?
> 
>> /kernel020/checkvir.out  containing:
>>
>> LJ-14            step   0:      -63.1209,  step   0:      6.50743
>> Potential        step   0:      -321.601,  step   0:     -251.973
>> Kinetic En.      step   0:       15.0135,  step   0:      29.0739
>> Total Energy     step   0:      -306.588,  step   0:     -222.899
>> Temperature      step   0:       1.93226,  step   0:      3.74185
>> Pressure (bar)   step   0:      -3095.37,  step   0:      -2497.8
>> Vir-XX           step   0:       1127.45,  step   0:      1075.85
>> Vir-XY           step   0:        63.524,  step   0:      21.7767
>> Vir-XZ           step   0:      -264.813,  step   0:     -260.354
>> Vir-YX           step   0:       63.5241,  step   0:      21.7771
>> Vir-YY           step   0:       803.252,  step   0:      581.703
>> Vir-ZX           step   0:      -264.813,  step   0:     -260.355
>> Vir-ZZ           step   0:       321.207,  step   0:      176.573
>>
>> Any hints to locate the reasons for this behavior are appreciated.
>>
>> Best regards
>>
>> Bernhard Bandow
>>
>> -- 
>> ---------------------------------------------------------------------
>>   Dr. Bernhard Bandow            Phone: +49 511  762 794727
>>   Leibniz Universitaet Hannover  FAX:   +49 511  762 3003
>>   RRZN / HLRN                    Email: bandow at rrzn.uni-hannover.de
>>   Schlosswender Str. 5
>>   D-30159 Hannover               http://www.rrzn.uni-hannover.de/
>>   Germany                        http://www.hlrn.de/
>> ---------------------------------------------------------------------
>>
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>