Parallel VASP 4.6 on Opteron Cluster with Intel Fortran

Message

dfcox · #1 Post by **dfcox** » Tue Feb 26, 2008 7:36 pm

Hi,

This is one of my many attempts to install VASP to our Opteron Cluster. We managed to have it working with Absoft compiler once, but we need to recompile VASP using Intel compiler now. Please find the makefile using the following link: http://people.cs.vt.edu/~mehmetb/files/vasp_makefile

The messages I am getting is pasted below. I will appreciate your help a lot!

Regards,
-Memo (Helping Dr. Cox)

Code: Select all

./preprocess <fftmpi_map.F | /usr/bin/cpp -P -C -traditional >fftmpi_map.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -Duse_cray_ptr 
mpif90 -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c fftmpi_map.f90
fortcom: Error: fftmpi_map.f90, line 77: This is not a field name that is defined in the encompassing structure.   [NODE_ME]
      NODE_ME=C%NODE_ME
----------------^
fortcom: Error: fftmpi_map.f90, line 78: This is not a field name that is defined in the encompassing structure.   [IONODE]
      IONODE =C%IONODE
----------------^
fortcom: Error: fftmpi_map.f90, line 97: This is not a field name that is defined in the encompassing structure.   [NCPU]
      NC=C%NCPU+1
-----------^
fortcom: Error: fftmpi_map.f90, line 142: This is not a field name that is defined in the encompassing structure.   [MPI_COMM]
        CALL MPI_barrier( C%MPI_COMM, ierror )
----------------------------^
fortcom: Error: fftmpi_map.f90, line 327: This is not a field name that is defined in the encompassing structure.   [NCPU]
         DO I=MAP%PTRI(COMM%NCPU+1)+1,NZERO
----------------------------^
fortcom: Error: fftmpi_map.f90, line 383: This is not a field name that is defined in the encompassing structure.   [NCPU]
         DO I=MAP%PTR(COMM%NCPU+1)+1,NZERO
---------------------------^
compilation aborted for fftmpi_map.f90 (code 1)
make: *** [fftmpi_map.o] Error 1

<span class='smallblacktext'>[ Edited ]</span>

#2 Post by **admin** » Wed Feb 27, 2008 10:01 am

please make sure that here are no remnants of a serial or any other previous compilation in the directory (make clean first, or compile vasp in a completely different directory). There should not be any problems to compile vasp with the intel compiler for opterons.

dfcox · #3 Post by **dfcox** » Wed Feb 27, 2008 4:34 pm

Hi,
Thank you for your reply. The installation was from a clean source. The version I am using is 4.6. Does anyone know what the error message means?

#4 Post by **admin** » Thu Feb 28, 2008 7:49 am

the error messages indicate that all parameters defining the nodes which are used for the parallel run are not defined in fftmpi_map.f90.
You obviously only added the parallel FFT3D, without setting the preporcessor options for (CPP) the parallel compilation correctly: Please make sure that -DMPI -DNGZhalf are set (by un-commenting the appropriate CPPs in your makefile)

dfcox · #5 Post by **dfcox** » Tue Mar 04, 2008 4:29 pm

Thank you so much for your reply. That helped me pass through that point, but now I have another problem. During the last linking step, I receive the following error:

IPO Error: unresolved : xml_flush_
Referenced in main.o
main.o(.text+0x3ce83): In function `MAIN__':
: undefined reference to `xml_flush_'

I will appreciate any suggestions. Thanks again!
-Memo
<span class='smallblacktext'>[ Edited Tue Mar 04 2008, 07:12PM ]</span>

#6 Post by **admin** » Wed Mar 05, 2008 1:49 pm

mxl_flush is a subroutine in xml.F, it should have been compiled together with the rest of the source code. Please have a look
if xml.o is there in your vasp.4.6 directory.
your can also do the following
1) touch xml.F
2) recompile vasp

dfcox · #7 Post by **dfcox** » Tue Mar 11, 2008 2:32 pm

I guess I don't have the correct source file. I did a:
cat xml.F | grep SUBROUTINE

and got the list below, which doesn't include XML_FLUSH. I will appreciate any suggestions you may have. Thanks for all the help!

-Memo

SUBROUTINE XML_TAG( tag, name, type, param, comment )
SUBROUTINE XML_CLOSE_TAG( tag)
SUBROUTINE XML_TAG_STRING( tag, string)
SUBROUTINE XML_TAG_REAL( tag, r)
SUBROUTINE XML_TAG_INT( tag, i)
SUBROUTINE XML_TAG_STRING_( tag, string)
SUBROUTINE XML_TAG_REAL_( tag, r)
SUBROUTINE XML_TAG_INT_( tag, i)
SUBROUTINE XML_VEC_REAL( v, name, form)
SUBROUTINE XML_VEC_INT( v, name, form)
SUBROUTINE XML_VEC_LOG( v, name)
SUBROUTINE XML_TIMING( time1, time2, name )
SUBROUTINE XML_ARRAY_REAL(X, form1)
SUBROUTINE XML_ARRAY_INT(X,form1)
SUBROUTINE XML_ARRAY_LOG(X)
SUBROUTINE XML_ROW_DATA( v, form)
SUBROUTINE XML_VECARRAY( name_, type_ )
SUBROUTINE XML_FIELD( name, type, unit)
SUBROUTINE XML_DIMENSION(name, dim)
SUBROUTINE START_XML( uixml_SET, XMLFILE )
SUBROUTINE STOP_XML
SUBROUTINE XML_GENERATOR
SUBROUTINE PARSE_GENERATOR_XML( INF )
SUBROUTINE XML_KPOINTS_LIST(VKPT, WTKPT, IDTET, VOLWGT)
SUBROUTINE XML_INCAR_1(TAG,FORM,INTRES,FLTRES,CMPRES,LOGRES,STR,N)
SUBROUTINE XML_INCAR(TAG,FORM,INTRES,FLTRES,CMPRES,LOGRES,STR,N)
SUBROUTINE XML_INCAR_V(TAG,FORM,INTRES,FLTRES,CMPRES,LOGRES,STR,N)
SUBROUTINE XML_CRYSTAL(A, B, VOLUME)
SUBROUTINE XML_ATOMTYPES(NIONS, NTYP, NITYP, ITYP, ELEMENT, POMASS, ZVAL, STRING )
SUBROUTINE XML_POSITIONS(NIONS, X)
SUBROUTINE XML_VEL(NIONS, X)
SUBROUTINE XML_FORCES(NIONS, X)
SUBROUTINE XML_STRESS(X)
SUBROUTINE XML_LSDYN(NIONS, L)
SUBROUTINE XML_NOSE( NOSE)
SUBROUTINE XML_ENERGY(E1, E2, E3)
SUBROUTINE XML_EIGENVALUES(CELTOT, FERTOT, NB_TOT, NKPTS, ISPIN)
SUBROUTINE XML_DOS(EFERMI, EMIN, EMAX, LPARTIAL, DOS, DOSI, DOSPAR, NEDOS, LDIM, NIONS, ISPIN )
SUBROUTINE XML_PROCAR(PAR, CELTOT, FERTOT, NB_TOT, NKPTS, LDIM , NIONS, ISPIN)
SUBROUTINE XML_KPOINTS_1(NKPTS, VKPT, WTKPT, NTET, IDTET, VOLWGT)
SUBROUTINE XML_KPOINTS_2(NKPTS, VKPT, WTKPT, NTET, IDTET, VOLWGT, &
SUBROUTINE XML_KPOINTS_3(NKPTS, VKPT, WTKPT, NINTER)

#8 Post by **admin** » Tue Mar 11, 2008 2:53 pm

XML_FLUSH is included in all vasp releases newer than 4.6.31,
please update your code version if you have an older one.