vasp test error

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oeyeci
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vasp test error

#1 Post by oeyeci » 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
Last edited by oeyeci on Thu Jul 19, 2007 12:42 pm, edited 1 time in total.

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vasp test error

#2 Post by oeyeci » Thu Jul 19, 2007 12:49 pm

i controlled the output file (OSZICAR.ref_pc)
---------
N E dE d eps ncg rms rms(c)
CG : 1 -.887890024318E+04 -.88789E+04 -.15545E+04 96 .914E+02
CG : 2 -.901314946605E+04 -.13425E+03 -.10417E+03 128 .141E+02
CG : 3 -.902887837984E+04 -.15729E+02 -.49247E+01 128 .305E+01 .669E+00
CG : 4 -.902294679661E+04 .59316E+01 -.28595E+01 104 .267E+01 .159E+00
CG : 5 -.902282720968E+04 .11959E+00 -.74733E-01 101 .372E+00 .516E-01
CG : 6 -.902279654441E+04 .30665E-01 -.79528E-02 99 .118E+00 .214E-01
CG : 7 -.902278656268E+04 .99817E-02 -.33305E-02 97 .706E-01 .631E-02
CG : 8 -.902278611989E+04 .44280E-03 -.13921E-03 100 .163E-01 .297E-02
CG : 9 -.902278589295E+04 .22693E-03 -.39696E-04 62 .788E-02 .998E-03
CG : 10 -.902278586555E+04 .27404E-04 -.97890E-05 53 .435E-02
1 T= 1873.0 E= -.90208490E+04 F= -.90227859E+04 E0= -.90220339E+04 EK= .19368E+01 SP= .00E+00 SK= .00E+00
N E dE d eps ncg rms rms(c)
CG : 1 -.902268034624E+04 -.90227E+04 -.33427E+00 96 .949E+00 .175E-01
CG : 2 -.902268283393E+04 -.24877E-02 -.30840E-02 103 .993E-01 .496E-02
CG : 3 -.902268265041E+04 .18352E-03 -.85850E-04 92 .144E-01 .206E-02
CG : 4 -.902268259445E+04 .55963E-04 -.11000E-04 49 .491E-02
2 T= 1773.4 E= -.90208487E+04 F= -.90226826E+04 E0= -.90219289E+04 EK= .18339E+01 SP= -.22E-04 SK= .12E-05
N E dE d eps ncg rms rms(c)
CG : 1 -.902265009284E+04 -.90227E+04 -.25636E-01 96 .216E+00 .396E-01
CG : 2 -.902262063104E+04 .29462E-01 -.54632E-02 97 .906E-01 .138E-01
CG : 3 -.902261331474E+04 .73163E-02 -.22641E-02 97 .588E-01 .791E-02
CG : 4 -.902261184387E+04 .14709E-02 -.47887E-03 97 .279E-01 .297E-02
CG : 5 -.902261172567E+04 .11820E-03 -.27706E-04 60 .691E-02 .125E-02
CG : 6 -.902261167556E+04 .50113E-04 -.11855E-04 52 .472E-02
3 T= 1704.8 E= -.90208490E+04 F= -.90226117E+04 E0= -.90218558E+04 EK= .17629E+01 SP= -.30E-03 SK= .22E-04
N E dE d eps ncg rms rms(c)
CG : 1 -.902257551547E+04 -.90226E+04 -.28774E-03 113 .220E-01 .607E-02
CG : 2 -.902257544747E+04 .67998E-04 -.66413E-04 80 .119E-01
4 T= 1670.4 E= -.90208490E+04 F= -.90225754E+04 E0= -.90218176E+04 EK= .17273E+01 SP= -.10E-02 SK= .94E-04
N E dE d eps ncg rms rms(c)
CG : 1 -.902257559542E+04 -.90226E+04 -.50234E-03 110 .284E-01 .719E-02
CG : 2 -.902257546221E+04 .13322E-03 -.92104E-04 88 .133E-01 .222E-02
CG : 3 -.902257540753E+04 .54677E-04 -.13804E-04 49 .571E-02
5 T= 1671.4 E= -.90208490E+04 F= -.90225754E+04 E0= -.90218145E+04 EK= .17284E+01 SP= -.22E-02 SK= .23E-03
-----
Last edited by oeyeci on Thu Jul 19, 2007 12:49 pm, edited 1 time in total.

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vasp test error

#3 Post by admin » Sat Jul 21, 2007 4:34 pm

please change IALGO=8 in INCAR to IALGO = 38 or 48
alternatively, you can choose
ALGO= N, F or V [ Normal, Fast , Very fast]
Last edited by admin on Sat Jul 21, 2007 4:34 pm, edited 1 time in total.

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