The ABINIT Users Mailing List ( CLOSED )

[Samuel Sarholz <sarholz@rz.rwth-aachen.de>]

Hi,

we are having trouble with abinit (abinis) results. They seem very 
unstable and differ a lot depending on the compiler used.

I used the 5.5.4 abinit version and 3 different compilers.
Intel 10.1 (10.1.015)
GNU 4.3.1
Sun Compiler (latest express release Sun Ceres Fortran 95 8.3 Linux_i386 
2008/07/10)

I compiled with different optimization levels, but disabled floating 
point optimization that can change results.
However the results change with different optimization options and 
compilers.

With the Intel compiler I can use -O2 or abinit will crash with a segfault.

We have similar problems with abinit version 5.4.4, however I didn't 
test that extensively as I wanted to try the newest version first.

Does anyone here have similar problems?

Here some examples:
 Intel -g :
-Cartesian components of stress tensor (GPa)         [Pressure= 
5.5580E-02 GPa]
- sigma(1 1)= -4.31249889E-02  sigma(3 2)=  1.35869431E-04
- sigma(2 2)= -7.84461342E-02  sigma(3 1)= -1.06868342E-03
- sigma(3 3)= -4.51687135E-02  sigma(2 1)= -3.42468306E-04

Intel -O2
-Cartesian components of stress tensor (GPa)         [Pressure= 
-1.1747E-01 GPa]
- sigma(1 1)=  1.39267967E-01  sigma(3 2)=  1.21530532E-04
- sigma(2 2)=  7.15355586E-02  sigma(3 1)= -6.46687805E-04
- sigma(3 3)=  1.41609539E-01  sigma(2 1)= -3.21397785E-02

gfortan -O3 -mtune=opteron
-Cartesian components of stress tensor (GPa)         [Pressure= 
-8.3018E-02 GPa]
- sigma(1 1)=  1.45328827E-01  sigma(3 2)=  7.75753140E-04
- sigma(2 2)=  1.01924105E-01  sigma(3 1)= -1.44278970E-03
- sigma(3 3)=  1.80179531E-03  sigma(2 1)= -1.98720137E-02

Sun f90 -fast -fsimple=0 -xtarget=opteron
-Cartesian components of stress tensor (GPa)         [Pressure= 
-5.3268E-02 GPa]
- sigma(1 1)=  1.21039524E-01  sigma(3 2)=  9.50071267E-05
- sigma(2 2)=  7.07466991E-02  sigma(3 1)=  2.01962256E-04
- sigma(3 3)= -3.19837156E-02  sigma(2 1)= -1.56241767E-02

Other numbers of the final result do not differ a much e.g.:
 xcart    3.8071129825E-03  3.6439365147E+00  3.6707808181E+00
 xcart    3.0493453246E-03  3.6452959405E+00  3.6695516772E+00
 xcart    3.0077708691E-03  3.6441605930E+00  3.6686544611E+00
 xcart    2.8544487449E-03  3.6423896089E+00  3.6679849447E+00


best regards,
Samuel

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