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hallo...

i got a problem @vasp.4.6 compile...
i try to compile it with the pgi compiler pgf90...
can maybe somebody help me?
the error is like that:


pgf90 -FR -lowercase -O1 -c xcgrad.f
pgf90-Warning-Unknown switch: -FR
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 72)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 73)
PGF90-S-0310-Illegal statement in the specification part of a MODULE (xcgrad.f: 93)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 94)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 95)
PGF90-S-0310-Illegal statement in the specification part of a MODULE (xcgrad.f: 97)
PGF90-S-0310-Illegal statement in the specification part of a MODULE (xcgrad.f: 102)
PGF90-S-0310-Illegal statement in the specification part of a MODULE (xcgrad.f: 104)
PGF90-S-0302-Unmatched ENDSUBROUTINE statement (xcgrad.f: 105)
0 inform, 0 warnings, 9 severes, 0 fatal for
PGF90-S-0034-Syntax error at or near & (xcgrad.f: 108)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 133)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 134)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 136)
PGF90-S-0034-Syntax error at or near , (xcgrad.f: 137)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 173)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 196)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 219)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 252)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 308)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 325)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 342)
0 inform, 0 warnings, 12 severes, 0 fatal for fexcg_
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 462)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 463)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 465)
PGF90-S-0023-Syntax error - unbalanced parentheses (xcgrad.f: 466)
0 inform, 0 warnings, 4 severes, 0 fatal for ggaall
PGF90-S-0026-Unmatched quote (xcgrad.f: 521)
0 inform, 0 warnings, 1 severes, 0 fatal for ggaeall
PGF90-S-0034-Syntax error at or near doubleprecision constant 4.92939999999999989E-1 (xcgrad.f: 577)
PGF90-S-0034-Syntax error at or near identifier fk (xcgrad.f: 581)
0 inform, 0 warnings, 2 severes, 0 fatal for gga91_wb
PGF90-S-0034-Syntax error at or near & (xcgrad.f: 645)
PGF90-S-0034-Syntax error at or near end of line (xcgrad.f: 655)
PGF90-S-0134-Illegal attribute - duplicate parameter (xcgrad.f: 656)
0 inform, 0 warnings, 3 severes, 0 fatal for corgga1
PGF90-S-0034-Syntax error at or near & (xcgrad.f: 710)
0 inform, 0 warnings, 1 severes, 0 fatal for exchpbe
PGF90-S-0034-Syntax error at or near & (xcgrad.f: 790)
PGF90-S-0034-Syntax error at or near doubleprecision constant 4.92939999999999989E-1 (xcgrad.f: 849)
0 inform, 0 warnings, 2 severes, 0 fatal for corunsppbe
PGF90-S-0034-Syntax error at or near & (xcgrad.f: 902)
PGF90-S-0034-Syntax error at or near doubleprecision constant 4.92939999999999989E-1 (xcgrad.f: 961)
PGF90-S-0034-Syntax error at or near doubleprecision constant 6.25170000000000003E-1 (xcgrad.f: 963)
PGF90-S-0034-Syntax error at or near doubleprecision constant 4.96709999999999985E-1 (xcgrad.f: 965)
PGF90-S-0034-Syntax error at or near & (xcgrad.f: 979)
PGF90-S-0034-Syntax error at or near & (xcgrad.f: 1007)
0 inform, 0 warnings, 6 severes, 0 fatal for corpbe
make: *** [xcgrad.o] Error 2

I have same problem in compiling serial version of vasp 4.6 using pgf90. I have tried a couple of things but nothing seems to work so far.

I noted that "xcgrad" is listed twice in the sample Makefile. Commenting out the last three lines in makefile solves the problem at least in my case.

#xcgrad.o : xcgrad.F
# $(CPP)
# $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

you have to set the freeformat compiler flag. Please check how it is called for your compiler (e.g in the manpages or your compiler handbook)

Thank you very much
it was the "-Mfreeform" flag!! (ölike you said)
NOW i could compile it BUT i had still 2 problems though it seems that VASP is running!!

1. like in the code i pasted in the 2nd line...
this warning still comes about "unknown switch: -FR"
what does that mean or is it crucial for the calculations?

2.
pgf90 -Mfreeform -o vasp main.o base.o mpi.o
smart_allocate.o xml.o constant.o jacobi.o main_mpi.o scala.o
asa.o lattice.o poscar.o ini.o setex.o radial.o
pseudo.o mgrid.o mkpoints.o wave.o wave_mpi.o symmetry.o
symlib.o lattlib.o random.o nonl.o nonlr.o dfast.o
choleski2.o mix.o charge.o xcgrad.o xcspin.o potex1.o
potex2.o metagga.o constrmag.o pot.o cl_shift.o force.o
dos.o elf.o tet.o hamil.o steep.o chain.o dyna.o
relativistic.o LDApU.o sphpro.o paw.o us.o ebs.o wavpre.o
wavpre_noio.o broyden.o dynbr.o rmm-diis.o reader.o writer.o
tutor.o xml_writer.o brent.o stufak.o fileio.o opergrid.o
stepver.o dipol.o xclib.o chgloc.o subrot.o optreal.o
davidson.o edtest.o electron.o shm.o pardens.o paircorrection.o
optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o
setlocalpp.o fft3dfurth.o fft3dlib.o -L../vasp.4.lib -ldmy
../vasp.4.lib/linpack_double.o ../vasp.4.lib/lapack_atlas.o -llapack
-lcblas /usr/home/tzivanakis/LIBRARIES/GotoBLAS/libgoto_athlon-r1.11.so
-lpthread
/usr/bin/ld: cannot find -lcblas
make: *** [vasp] Error 2

if i delete the option "-lcblas" in the makefile VASP compiles and it runs...
CBLAS is i think a mathematical library but is it crucial??

hope somebody can answer that
thank you!
<span class='smallblacktext'>[ Edited Fri Apr 27 2007, 09:17AM ]</span>

1) -FR is an Intel compiler flag and hence not recognized by the Portland group compiler.
2) you have to give the correct path of the libcblas.a library (-L/...... -lcblas) However, if the vasp-executable is generated anyway, you need not include this library at all, because all necessary routines are found in your Goto-Blas and the libpthread.a

thank you
i achieved to compile it and it's running!
thanks again for the help