We have recently compiled vasp on a IA64 machine, SUSE Linux Enterprise Server 9, using intel (C++/FORTRAN) compilers (v10.1.0.18), intel Math Kernel Library (v10.0.5.025) and, for parallel version of VASP, intel MPI libraries v3.0
We succesfully have compiled both versions of VASP, but only the serial version works well with our test:
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francisco@ihn:~/nfs/test>Â vasp
 vasp.4.6.31 08Feb07 complexÂ
 POSCAR found :  1 types and    1 ions
 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 WARNING: wrap around errors must be expected
 FFT: planning ...           1
 reading WAVECAR
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:Â Â Â 1Â Â Â Â Â 0.391565884611E+02Â Â Â Â 0.39157E+02Â Â Â -0.95953E+02Â Â Â Â 14Â Â Â 0.335E+02
DAV:Â Â Â 2Â Â Â Â Â 0.394990214392E+01Â Â Â -0.35207E+02Â Â Â -0.34385E+02Â Â Â Â 28Â Â Â 0.480E+01
DAV:Â Â Â 3Â Â Â Â -0.158309924777E+00Â Â Â -0.41082E+01Â Â Â -0.39042E+01Â Â Â Â 14Â Â Â 0.376E+01
DAV:Â Â Â 4Â Â Â Â -0.310260836369E+00Â Â Â -0.15195E+00Â Â Â -0.13836E+00Â Â Â Â 14Â Â Â 0.660E+00
DAV:Â Â Â 5Â Â Â Â -0.313215188806E+00Â Â Â -0.29544E-02Â Â Â -0.29502E-02Â Â Â Â 28Â Â Â 0.907E-01Â Â Â Â 0.286E-01
DAV:Â Â Â 6Â Â Â Â -0.314079169947E+00Â Â Â -0.86398E-03Â Â Â -0.18768E-03Â Â Â Â 14Â Â Â 0.397E-01Â Â Â Â 0.142E-01
DAV:Â Â Â 7Â Â Â Â -0.314221165203E+00Â Â Â -0.14200E-03Â Â Â -0.21863E-04Â Â Â Â 14Â Â Â 0.149E-01Â Â Â Â 0.480E-02
DAV:Â Â Â 8Â Â Â Â -0.314276237512E+00Â Â Â -0.55072E-04Â Â Â -0.26454E-05Â Â Â Â 14Â Â Â 0.469E-02
   1 F= -.31427624E+00 E0= -.16001392E+00  d E =-.308525E+00
 writing wavefunctions
francisco@ihn:~/nfs/test>
while the parallel version gives this error:
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francisco@ihn:~/nfs/test>Â vasp_parallelÂ
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups
 vasp.4.6.31 08Feb07 complexÂ
 POSCAR found :  1 types and    1 ions
 scaLAPACK will be used
 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 WARNING: wrap around errors must be expected
 FFT: planning ...           1
vasp_parallel(30034): unaligned access to 0x60000ffffffed7a4, ip=0x4000000000713e60
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source            Â
vasp_parallel      40000000007143E0  Unknown               Unknown  Unknown
vasp_parallel      4000000000713B30  Unknown               Unknown  Unknown
vasp_parallel      40000000006CCDB0  Unknown               Unknown  Unknown
vasp_parallel      40000000006CE9B0  Unknown               Unknown  Unknown
vasp_parallel      40000000000667B0  Unknown               Unknown  Unknown
vasp_parallel      4000000000007790  Unknown               Unknown  Unknown
libc.so.6.1        20000000014CDC50  Unknown               Unknown  Unknown
vasp_parallel      4000000000007580  Unknown               Unknown  Unknown
francisco@ihn:~/nfs/test>Â
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francisco@ihn:~/nfs/test> mpirun -machinefile nodelist -n 4 vasp_parallel
 running on    4 nodes
 distr:  one band on    1 nodes,    4 groups
 vasp.4.6.31 08Feb07 complexÂ
 POSCAR found :  1 types and    1 ions
 scaLAPACK will be used
 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 WARNING: wrap around errors must be expected
 FFT: planning ...           1
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source            Â
vasp_parallel      40000000007143E0  Unknown               Unknown  Unknown
vasp_parallel      4000000000713B30  Unknown               Unknown  Unknown
vasp_parallel      40000000006CCDB0  Unknown               Unknown  Unknown
vasp_parallel      40000000006CE9B0  Unknown               Unknown  Unknown
vasp_parallel      40000000000667B0  Unknown               Unknown  Unknown
vasp_parallel      4000000000007790  Unknown               Unknown  Unknown
libc.so.6.1        20000000014CDC50  Unknown               Unknown  Unknown
vasp_parallel      4000000000007580  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source            Â
vasp_parallel      40000000007143E0  Unknown               Unknown  Unknown
vasp_parallel      4000000000713B30  Unknown               Unknown  Unknown
vasp_parallel      40000000006CCDB0  Unknown               Unknown  Unknown
vasp_parallel      40000000006CE9B0  Unknown               Unknown  Unknown
vasp_parallel      40000000000667B0  Unknown               Unknown  Unknown
vasp_parallel      4000000000007790  Unknown               Unknown  Unknown
libc.so.6.1        20000000014CDC50  Unknown               Unknown  Unknown
vasp_parallel      4000000000007580  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source            Â
vasp_parallel      40000000007143E0  Unknown               Unknown  Unknown
vasp_parallel      4000000000713B30  Unknown               Unknown  Unknown
vasp_parallel      40000000006CCDB0  Unknown               Unknown  Unknown
vasp_parallel      40000000006CE9B0  Unknown               Unknown  Unknown
vasp_parallel      40000000000667B0  Unknown               Unknown  Unknown
vasp_parallel      4000000000007790  Unknown               Unknown  Unknown
libc.so.6.1        20000000014CDC50  Unknown               Unknown  Unknown
vasp_parallel      4000000000007580  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source            Â
vasp_parallel      40000000007143E0  Unknown               Unknown  Unknown
vasp_parallel      4000000000713B30  Unknown               Unknown  Unknown
vasp_parallel      40000000006CCDB0  Unknown               Unknown  Unknown
vasp_parallel      40000000006CE9B0  Unknown               Unknown  Unknown
vasp_parallel      40000000000667B0  Unknown               Unknown  Unknown
vasp_parallel      4000000000007790  Unknown               Unknown  Unknown
libc.so.6.1        20000000014CDC50  Unknown               Unknown  Unknown
vasp_parallel      4000000000007580  Unknown               Unknown  Unknown
rank 2 in job 22  ihn_56881   caused collective abort of all ranks
  exit status of rank 2: return code 174Â
francisco@ihn:~/nfs/test>Â
I include the parallel VASP Makefile:
Code: Select all
.SUFFIXES: .inc .f .f90 .F
SUFFIX=.f90
CPP_ =  ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)
FFLAGS= -I/opt/intel/mkl/10.0.5.025/include/fftw -FR -lower_case
OFLAG=-O3Â -xWÂ -tpp7
OFLAG_HIGHÂ =Â $(OFLAG)
OBJ_HIGHÂ =
OBJ_NOOPTÂ =
DEBUGÂ Â =Â -FRÂ -O0
INLINEÂ =Â $(OFLAG)
BLAS=-L/opt/intel/mkl/10.0.5.025/lib/64 -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread
LAPACK=-L/opt/intel/mkl/10.0.5.025/lib/64 -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread
LIB  = -L../vasp.4.lib -ldmy \
     ../vasp.4.lib/linpack_double.o $(LAPACK) \
     $(BLAS)
LINKÂ Â Â Â =
FFT3D= fftmpiw.o fftmpi_map.o fft3dlib.o /opt/intel/mkl/10.0.5.025/lib/64/libfftw3xf_intel.a
# MPI section, uncomment the following lines
FC=mpiifort
FCL=$(FC)
CPPÂ Â Â Â =Â $(CPP_)Â -DMPIÂ Â -DHOST=\"LinuxIFC\"Â -DIFCÂ \
     -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
     -DMPI_BLOCK=500  \
     -DRPROMU_DGEMV  -DRACCMU_DGEMV -DscaLAPACK
SCA=/opt/intel/mkl/10.0.5.025/lib/64/libmkl_scalapack_lp64.a /opt/intel/mkl/10.0.5.025/lib/64/libmkl_blacs_intelmpi_lp64.a
LIB     = -L../vasp.4.lib -ldmy  \
      ../vasp.4.lib/linpack_double.o $(SCA) $(LAPACK) $(BLAS)
BASIC=   symmetry.o symlib.o   lattlib.o  random.o
SOURCE=  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  $(BASIC) \
         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 aedens.o
INC=
vasp:Â $(SOURCE)Â $(FFT3D)Â $(INC)Â main.o
        rm -f vasp
        $(FCL) -o vasp $(LINK) main.o  $(SOURCE)   $(FFT3D) $(LIB)Â
makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
        $(FCL) -o makeparam  $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)
zgemmtest: zgemmtest.o base.o random.o $(INC)
        $(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
dgemmtest: dgemmtest.o base.o random.o $(INC)
        $(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)Â
ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC)
        $(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)
kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
        $(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)
clean:Â Â
        -rm -f *.g *.f *.o *.L *.mod ; touch *.F
main.o:Â main$(SUFFIX)
        $(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c main$(SUFFIX)
xcgrad.o:Â xcgrad$(SUFFIX)
        $(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcgrad$(SUFFIX)
xcspin.o:Â xcspin$(SUFFIX)
        $(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcspin$(SUFFIX)
makeparam.o:Â makeparam$(SUFFIX)
        $(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c makeparam$(SUFFIX)
makeparam$(SUFFIX):Â makeparam.FÂ main.F
base.o: base.inc base.F
mgrid.o: mgrid.inc mgrid.F
constant.o: constant.inc constant.F
lattice.o: lattice.inc lattice.F
setex.o: setexm.inc setex.F
pseudo.o: pseudo.inc pseudo.F
poscar.o: poscar.inc poscar.F
mkpoints.o: mkpoints.inc mkpoints.F
wave.o: wave.inc wave.F
nonl.o: nonl.inc nonl.F
nonlr.o: nonlr.inc nonlr.F
$(OBJ_HIGH):
        $(CPP)
        $(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)
$(OBJ_NOOPT):
        $(CPP)
        $(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)
fft3dlib_f77.o:Â fft3dlib_f77.F
        $(CPP)
        $(F77) $(FFLAGS_F77) -c $*$(SUFFIX)
.F.o:
        $(CPP)
        $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
.F$(SUFFIX):
        $(CPP)
$(SUFFIX).o:
        $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
fft3dlib.o : fft3dlib.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -tpp7 -xW -prefetch- -unroll0 -vec_report3 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
radial.o : radial.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
symlib.o : symlib.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
symmetry.o : symmetry.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
dynbr.o : dynbr.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
broyden.o : broyden.F
        $(CPP)
        $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
us.o : us.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
wave.o : wave.F
        $(CPP)
        $(FC) -FR -lowercase -O0 -c $*$(SUFFIX)
LDApU.o : LDApU.F
        $(CPP)
        $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
<span class='smallblacktext'>[ Edited ]</span>