vasp test error
Posted: Thu Jul 19, 2007 12:42 pm
ı have compiled vasp with static mkl libs (libmkl_ia32.a, libquide.a, libmkl_lapack.a)
i careated work directory (~/VASP/src/work) and untared the benchmark.tgz in the work directory. when i tested vasp
(work]$../vasp.4.6/vasp)
this resul was occurerd.
--------------
[necati@karbon work]$ ../vasp.4.6/vasp
vasp.4.6.31 08Feb07 complex
POSCAR found : 1 types and 8 ions
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.55000000000000 63.54600000000 000
LDA part: xc-table for Ceperly-Alder, standard interpolation
------------------------------------------------------------------- ----------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| VASP found 21 degrees of freedom |
| the temperature will equal 2*E(kin)/ (degrees of freedom) |
| this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
| The new definition is more consistent |
| |
------------------------------------------------------------------- ----------
------------------------------------------------------------------- ----------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Recently Corning got a patent for the Teter Allan Payne algor ithm |
| therefore VASP.4.5 does not support IALGO=8 any longer |
| a much faster algorithm, IALGO=38, is now implemented in VAS P |
| this algorithm is a blocked Davidson like method and as relia ble as |
| IALGO=8 used to be |
| for ultimate performance IALGO=48 is still the method of choi ce |
| -- SO MUCH ABOUT PATENTS |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ..., BYE!!! <- --- |
| |
------------------------------------------------------------------- ----------
FORTRAN STOP
[onder@karbon work]$ ls
bench.Hg.tar.gz CHG CONTCAR EIGENVAL getvasp INCAR OSZICAR OSZICAR.ref_pc param.inc POSCAR vasprun.xml XDATCAR
benchmark.tar.gz CHGCAR DOSCAR EXHCAR IBZKPT KPOINTS OSZICAR.ref OUTCAR PCDAT POTCAR WAVECAR
------------------------
now. what means this error and what is wrong
thanks for your help
i careated work directory (~/VASP/src/work) and untared the benchmark.tgz in the work directory. when i tested vasp
(work]$../vasp.4.6/vasp)
this resul was occurerd.
--------------
[necati@karbon work]$ ../vasp.4.6/vasp
vasp.4.6.31 08Feb07 complex
POSCAR found : 1 types and 8 ions
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.55000000000000 63.54600000000 000
LDA part: xc-table for Ceperly-Alder, standard interpolation
------------------------------------------------------------------- ----------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| VASP found 21 degrees of freedom |
| the temperature will equal 2*E(kin)/ (degrees of freedom) |
| this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
| The new definition is more consistent |
| |
------------------------------------------------------------------- ----------
------------------------------------------------------------------- ----------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Recently Corning got a patent for the Teter Allan Payne algor ithm |
| therefore VASP.4.5 does not support IALGO=8 any longer |
| a much faster algorithm, IALGO=38, is now implemented in VAS P |
| this algorithm is a blocked Davidson like method and as relia ble as |
| IALGO=8 used to be |
| for ultimate performance IALGO=48 is still the method of choi ce |
| -- SO MUCH ABOUT PATENTS |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ..., BYE!!! <- --- |
| |
------------------------------------------------------------------- ----------
FORTRAN STOP
[onder@karbon work]$ ls
bench.Hg.tar.gz CHG CONTCAR EIGENVAL getvasp INCAR OSZICAR OSZICAR.ref_pc param.inc POSCAR vasprun.xml XDATCAR
benchmark.tar.gz CHGCAR DOSCAR EXHCAR IBZKPT KPOINTS OSZICAR.ref OUTCAR PCDAT POTCAR WAVECAR
------------------------
now. what means this error and what is wrong
thanks for your help