problem compilation vasp5.2.11 (nmr.f error)

Message

superyoyo · #1 Post by **superyoyo** » Tue Dec 07, 2010 12:44 am

Dear All,

I am trying to compile the vasp 5.2.11 with intel mpi compiler ver 11.1

I got this error:
mpif90 -free -O2 -parallel -c nmr.f
nmr.f(2709): warning #7866: The statement following this DEC loop optimization directive must be an iterative do-stmt, a vector assignment, an OMP pdo-directive, or an OMP parallel-do-directive.
!DIR$ IVDEP
------^
nmr.f(3895): error #7836: If the actual argument is scalar, the corresponding dummy argument shall be scalar unless the actual argument is an element of an array that is not an assumed-shape or pointer array, or a substring of such an element. [AVTOT_]
CALL SETDIJ_AVEC_(WDES, GRIDC_,GRIDUS,C_TO_US,LATT_CUR,P,T_INFO, LOVERL, &
--------------^
compilation aborted for nmr.f (code 1)
make: *** [nmr.o] Error 1

and I have no idea how to proceed. So it would be very helpful if any of you could suggest me how to get through it.

Thank you very much and cheers!

Pakpoom

#2 Post by **admin** » Wed Dec 22, 2010 1:02 pm

we are working on this problem, this error has been reported by several colleagues.
please ask the head of your vasp group to check for code updates from time to time

superyoyo · #3 Post by **superyoyo** » Thu Dec 23, 2010 4:27 am

Thanks the admin for the reply. Fortunately, I am able to compile it now.

Cheers!

kuh · #4 Post by **kuh** » Wed Jan 05, 2011 8:47 am

Dear superyoyo,

I'm struggling with the same nmr.f error with a CentOS5 machine using Intel 11 compiler. Could you tell me how you could fix it?

superyoyo · #5 Post by **superyoyo** » Tue Jan 11, 2011 12:49 am

Hi Kuh,

I use makefile based on makefile.linux_ifc_P4
My makefile looks like this:
# all CPP processed fortran files have the extension .f90
SUFFIX=.f90

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=mpif90
# fortran linker
FCL=$(FC)

CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)

FFLAGS = -FR -lowercase -assume byterecl

OFLAG=-O2

OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)

CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
-Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \
-DMPI_BLOCK=8000

#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------
LIB = -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o ../vasp.5.lib/lapack_double.o \
-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_lapack -lguide -lpthread \
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core

FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o

Note: My system has intel11.1 compiler and intel_mkl installed.

Hope you will succeed in compilation.

kuh · #6 Post by **kuh** » Thu Jan 20, 2011 5:07 am

Dear Superyoyo,

Thank you so much for the posting.

I'll see what I can do about my makefile.

boris · #7 Post by **boris** » Tue Jun 07, 2011 12:20 am

I had the same problem and I used the same CPP line as superyoyo:

CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
-Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \
-DMPI_BLOCK=8000

It compiled well, though I did get a warning.

Boris

pkroll · #8 Post by **pkroll** » Thu Aug 18, 2011 8:07 am

ifort 12.0 & Suse 11.4 : No success here. Neither 5.2.11 nor 5.2.12 (builtmay2011)
Serial version compiles, parallel doesn't.
The approach suggested by Superyoyo does not work either.
Still the same message as reported by

seniyajw · #9 Post by **seniyajw** » Tue Aug 23, 2011 9:52 am

The best way is to rename all the files and modify makefiles to FF preprocessor ->F90 conversion. No need to partition the case.

dfcox · #10 Post by **dfcox** » Tue Aug 30, 2011 6:05 am

I am also having problems with nmr.F in VASP 5.2.12 with the IBM XLF 8.1 compiler. I get:

mpif90 -qarch=auto -qmaxmem=-1 -qstrict -qextname -qinitauto -WF,-Dkind8,-DNGZhalf,-DCACHE_SIZE=16000,-Davoidalloc,-DRPROMU_DGEMV,-DMPI -O5 -c nmr.F
"nmr.F", line 411.568: 1512-050 (W) Field separator is missing, in component number 29 of FORMAT statement, after edit descriptor F. A comma is assumed.
"nmr.F", line 4560.24: 1513-061 (S) Actual argument attributes do not match those specified by an accessible explicit interface.
** morbitalmag === End of Compilation 1 ===
1501-511 Compilation failed for file nmr.F.
make: *** [nmr.o] Error 1

Suggestions please?