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vasp46 error comiled with ifort

Posted: Thu Oct 19, 2006 7:15 am
by uuskys
no error while compling, but when executing vasp,I get information below:
internal error: XML_INCAR called with a vector, use XML_INCAR_V instead LORBIT
I have tried the following suggestion and with no luck:
2) XML_INCAR:
I fear you will have to do some debugging to figure out the reason for the error.
The relevant lines are located in constrmag.F (lines 50 ff in vasp.4.6.26), please insert
the
WRITE(*,*) N
line as indicated by !test:

I_CONSTRAINED_M=0
CALL RDATAB(LOPEN,'INCAR',IU5,'I_CONSTRAINED_M','=','#',';','
I', &
& I_CONSTRAINED_M,RDUM,CDUM,LDUM,CHARAC,N,1,IERR)
IF (((IERR/=0).AND.(IERR/=3)).OR. &
& ((IERR==0).AND.(N<1))) THEN
IF (IU0>=0) &
WRITE(IU0,*)'Error reading item ''I_CONSTRAINED_M'' from file INCAR.'
GOTO 150
ENDIF
!test
WRITE(*,*) N
!test
CALL XML_INCAR('I_CONSTRAINED_M','I',I_CONSTRAINED_M,RDUM,CDUM,LDUM,CHARAC,N)

The problematic call is XML_INCAR. Insert the indicated lines, recompile and
run the code. N should be 1 or 0. If this is not the case the compiler has
incorrectly compiled RDATAB (vasp.4.lib/rdatab.X). If it is 0 or 1, it is most likely the module
xml.F that was not correctly compiled. Try to decrease the
optimisation for the problematic routines in the makefile and recompile again.


The return of N is 0
it is most likely the module
xml.F that was not correctly compiled
I recompiled the xml.F file with no optimisation
ifort -c xml.f90 and recompiled by typing the command "make"
but it still doesn't work
I'm confused of where the problem lie

vasp46 error comiled with ifort

Posted: Thu Oct 19, 2006 10:34 am
by admin
if the error occurs readinf LORBIT, the respecitve test lines have to be inserted in reader.F, after reading this tag (line 1304 in vasp.4.6.28)
please re-try.

vasp46 error comiled with ifort

Posted: Fri Oct 20, 2006 12:56 am
by uuskys
Thanks a lot , the problem seems to be in compile of the lib files
the return of N is 8,but when compiled with pgf compiler,no such errors happen.
I downloaded the files again from the ftp and compiled it successfully
[quote="admin"]if the error occurs readinf LORBIT, the respecitve test lines have to be inserted in reader.F, after reading this tag (line 1304 in vasp.4.6.28)
please re-try.[/quote]