VASP installation on Opteron246 cluster

[odelaire]

Hello,

We have recently purchase a license for VASP. I have downloaded the package
and so far the sequential version compiled succesfully on a Athlon XP based
machine with ifc7.1 and the ATLAS library. The benchmarks ran without
problems or warnings on this machine.
I am now trying to install it on a dual Opteron246 machine. I use the
PGI-5.1 compiler and the AMD ACML-2.0 math library. I manage to compile to
code, although I get the following warnings from the linker:
/usr/bin/ld: Warning: alignment 16 of symbol `vaspxml_1_' in xml.o is
smaller than 32 in main.o
/usr/bin/ld: Warning: alignment 16 of symbol `main_mpi_0_' in main_mpi.o is
smaller than 32 in main.o
/usr/bin/ld: Warning: alignment 16 of symbol `main_mpi_0_' in main_mpi.o is
smaller than 32 in poscar.o
/usr/bin/ld: Warning: alignment 16 of symbol `vaspxml_1_' in xml.o is
smaller than 32 in ini.o
/usr/bin/ld: Warning: alignment 16 of symbol `asa_0_' in asa.o is smaller
than 32 in radial.o
/usr/bin/ld: Warning: alignment 16 of symbol `mgrid_0_' in mgrid.o is
smaller than 32 in main.o

and a long series of those for all kinds of '.o' files.
I do get a 'vasp' executable out however. But when I to run it on the
'benchmark' case, I get the following WARNING messages, indicating that the
ZHEGV procedure is not found.


olivier@buttercup ~/vasp/benchmark $ ../src/vasp.4.6/vasp
vasp.4.6.21 23Feb03 complex
POSCAR found : 1 types and 8 ions
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.55000000000000 63.54600000000000
LDA part: xc-table for Ceperly-Alder, standard interpolation

---------------------------------------------------------------------------
--
|
|
| W W AA RRRRR N N II N N GGGG !!!
|
| W W A A R R NN N II NN N G G !!!
|
| W W A A R R N N N II N N N G !!!
|
| W WW W AAAAAA RRRRR N N N II N N N G GGG !
|
| WW WW A A R R N NN II N NN G G
|
| W W A A R R N N II N N GGGG !!!
|
|
|
| VASP found 21 degrees of freedom
|
| the temperature will equal 2*E(kin)/ (degrees of freedom)
|
| this differs from previous releases, where T was 2*E(kin)/(3 NIONS).
|
| The new definition is more consistent
|
|
|
---------------------------------------------------------------------------
--

POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 4
reading WAVECAR
prediction of wavefunctions initialized
entering main loop
N E dE d eps ncg rms
rms(c)
RMM: 1 -0.844985540003E+04 -0.84499E+04 -0.11556E+04 48
0.537E+02
RMM: 2 -0.842865635632E+04 0.21199E+02 -0.24743E+03 48
0.311E+02
RMM: 3 -0.849904677147E+04 -0.70390E+02 -0.10103E+03 48
0.229E+02
RMM: 4 -0.853317085845E+04 -0.34124E+02 -0.69288E+02 48
0.208E+02
RMM: 5 -0.855538480722E+04 -0.22214E+02 -0.46058E+02 48
0.189E+02
RMM: 6 -0.856460905470E+04 -0.92242E+01 -0.44153E+02 48
0.188E+02
RMM: 7 -0.857513930901E+04 -0.10530E+02 -0.31898E+02 48
0.182E+02
RMM: 8 -0.857815595298E+04 -0.30166E+01 -0.31875E+02 48
0.180E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 5 3 2
WARNING in EDDRMM: call to ZHEGV failed, returncode = 5 3 3
WARNING in EDDRMM: call to ZHEGV failed, returncode = 5 3 4
WARNING in EDDRMM: call to ZHEGV failed, returncode = 4 2 5
WARNING in EDDRMM: call to ZHEGV failed, returncode = 4 2 6
WARNING in EDDRMM: call to ZHEGV failed, returncode = 5 3 7
WARNING in EDDRMM: call to ZHEGV failed, returncode = 5 3 8
WARNING in EDDRMM: call to ZHEGV failed, returncode = 5 3 9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 5 310
WARNING in EDDRMM: call to ZHEGV failed, returncode = 4 211
WARNING in EDDRMM: call to ZHEGV failed, returncode = 5 312
WARNING in EDDRMM: call to ZHEGV failed, returncode = 5 313
WARNING in EDDRMM: call to ZHEGV failed, returncode = 5 314
WARNING in EDDRMM: call to ZHEGV failed, returncode = 5 315
WARNING in EDDRMM: call to ZHEGV failed, returncode = 5 316

these go on for a while and the calculation seems to complete, with the
following messages:

WARNING in EDDRMM: call to ZHEGV failed, returncode = 4 247
WARNING in EDDRMM: call to ZHEGV failed, returncode = 4 248
RMM: 20 -0.848500306124E+04 -0.17510E+02 -0.65579E+03 81
0.429E+02
5 T= ****** E= -.79871170E+04 F= -.84850031E+04 E0= -.84849931E+04 EK=
0.17930E+03 SP= 0.19E+01 SK=
0.32E+03
Information: wave function orthogonal band 14 0.8822
Information: wave function orthogonal band 15 0.8954
Information: wave function orthogonal band 16 0.8831
Information: wave function orthogonal band 19 0.8982
Information: wave function orthogonal band 20 0.8894
Information: wave function orthogonal band 21 0.8861
Information: wave function orthogonal band 22 0.8869
Information: wave function orthogonal band 23 0.8755
Information: wave function orthogonal band 24 0.8649
Information: wave function orthogonal band 26 0.8881
Information: wave function orthogonal band 27 0.8916
Information: wave function orthogonal band 29 0.7881
Information: wave function orthogonal band 30 0.8562
Information: wave function orthogonal band 31 0.8404
Information: wave function orthogonal band 32 0.8184
Information: wave function orthogonal band 33 0.7860
Information: wave function orthogonal band 34 0.8100
Information: wave function orthogonal band 35 0.8854
Information: wave function orthogonal band 36 0.8166
Information: wave function orthogonal band 37 0.8040
Information: wave function orthogonal band 38 0.8290
Information: wave function orthogonal band 39 0.8173
Information: wave function orthogonal band 40 0.7911
Information: wave function orthogonal band 41 0.7613
Information: wave function orthogonal band 42 0.8450
Information: wave function orthogonal band 43 0.7636
Information: wave function orthogonal band 44 0.7332
Information: wave function orthogonal band 45 0.7003
Information: wave function orthogonal band 46 0.7048
Information: wave function orthogonal band 47 0.7162
Information: wave function orthogonal band 48 0.7691
bond charge predicted
prediction of wavefunctions
wavefunctions rotated
writing wavefunctions

Where do those WARNINGS come from? What should I do to get rid of them? Is
the code working ok despite the warnings (I am not experienced with VASP at
all yet)? However I notice the results for ETOTAL are not the same as I got
on the Athlon machine for the same benchmark.
I appended below the Makefiles I used for compiling the vasp.4.lib and
vasp.4.6 on the Opteron246, as well as the end of the OUTCAR file I got from
'benchmark'.
Thanks and regards,

Olivier.

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
vasp.4.lib/Makefile:

.SUFFIXES: .inc .f .F
#-----------------------------------------------------------------------
# Makefile for Portland Group F90/HPF compiler
# the makefile was tested only under Linux on Intel platforms
# however it might work on other platforms as well
#
# this release of vasp.4.lib contains lapack v2.0
# this can be compiled with pgf90 compiler if the option -O1 is used
#
# Mind: one user reported that he had to copy preclib.F diolib.F
# dlexlib.F and drdatab.F to the directory vasp.4.4, compile the files
# there and link them directly into vasp
# for no obvious reason these files could not be linked from the library
#
#-----------------------------------------------------------------------

# C-preprocessor
CPP = gcc -E -P -C $*.F >$*.f
FC=pgf90 -Mx,119,0x200000

CFLAGS = -O
FFLAGS = -O1
FREE = -Mfree

DOBJ = preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o


#-----------------------------------------------------------------------
# general rules
#-----------------------------------------------------------------------

libdmy.a: $(DOBJ) lapack_double.o linpack_double.o lapack_atlas.o
-rm libdmy.a
ar vq libdmy.a $(DOBJ)

# files which do not require autodouble
lapack_double.o: lapack_double.f
$(FC) $(FFLAGS) $(NOFREE) -c lapack_double.f
lapack_single.o: lapack_single.f
$(FC) $(FFLAGS) $(NOFREE) -c lapack_single.f
lapack_atlas.o: lapack_atlas.f
$(FC) $(FFLAGS) $(NOFREE) -c lapack_atlas.f
linpack_double.o: linpack_double.f
$(FC) $(FFLAGS) $(NOFREE) -c linpack_double.f
linpack_single.o: linpack_single.f
$(FC) $(FFLAGS) $(NOFREE) -c linpack_single.f

.c.o:
$(CC) $(CFLAGS) -c $*.c
.F.o:
$(CPP)
$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f
.F.f:
$(CPP)
.f.o:
$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
vasp.4.6/Makefile:

.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Portland Group F90/HPF compiler release 3.0-1, 3.1
# and release 1.7
# (http://www.pgroup.com/ & ftp://ftp.pgroup.com/x86/, you need
# to order the HPF/F90 suite)
# we have found no noticable performance differences between
# any of the releases, even Athlon or PIII optimisation does
# not seem to improve performance
#
# The makefile was tested only under Linux on Intel platforms
# (Suse X,X)
#
# it might be required to change some of library pathes, since
# LINUX installation vary a lot
# Hence check ***ALL**** options in this makefile very carefully
#-----------------------------------------------------------------------
#
# Mind that some Linux distributions (Suse 6.1) have a bug in
# libm causing small errors in the error-function (total energy
# is therefore wrong by about 1meV/atom). The recommended
# solution is to update libc.
#
# Mind that some Linux distributions (Suse 6.1) have a bug in
# libm causing small errors in the error-function (total energy
# is therefore wrong by about 1meV/atom). The recommended
# solution is to update libc.
#
# BLAS must be installed on the machine
# there are several options:
# 1) very slow but works:
# retrieve the lapackage from ftp.netlib.org
# and compile the blas routines (BLAS/SRC directory)
# please use g77 or f77 for the compilation. When I tried to
# use pgf77 or pgf90 for BLAS, VASP hang up when calling
# ZHEEV (however this was with lapack 1.1 now I use lapack 2.0)
# 2) most desirable: get an optimized BLAS
# for a list of optimized BLAS try
# http://www.kachinatech.com/~hjjou/scilib/opt_blas.html
#
# the two most reliable packages around are presently:
# 3a) Intels own optimised BLAS (PIII, P4, Itanium)
# http://developer.intel.com/software/products/mkl/
# this is really excellent when you use Intel CPU's
#
# 3b) or obtain the atlas based BLAS routines
# http://math-atlas.sourceforge.net/
# you certainly need atlas on the Athlon, since the mkl
# routines are not optimal on the Athlon.
#
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f
SUFFIX=.f

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=pgf90
# fortran linker
FCL=$(FC)

#-----------------------------------------------------------------------
# whereis CPP ?? (I need CPP, can't use gcc with proper options)
# that's the location of gcc for SUSE 5.3
#
#
# CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C
#
# that's probably the right line for some Red Hat distribution:
#
# CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
#
# SUSE 6.X, maybe some Red Hat distributions:

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

#-----------------------------------------------------------------------
# possible options for CPP:
# possible options for CPP:
# NGXhalf charge density reduced in X direction
# wNGXhalf gamma point only reduced in X direction
# avoidalloc avoid ALLOCATE if possible
# IFC work around some IFC bugs
# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000 P4
# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (usually faster)
# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (faster on P4)
# **** definitely use -DRACCMU_DGEMV if you use the mkl library
#-----------------------------------------------------------------------

CPP = $(CPP_) -DHOST=\"LinuxPgi\" \
-Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \
-DRPROMU_DGEMV

#-----------------------------------------------------------------------
# general fortran flags (there must a trailing blank on this line)
# the -Mx,119,0x200000 is required if you use older pgf90 versions
# on a more recent LINUX installation
# the option will not do any harm on other 3.X pgf90 distributions
#-----------------------------------------------------------------------

FFLAGS = -Mfree -Mx,119,0x200000

#-----------------------------------------------------------------------
# optimization,
# we have tested whether higher optimisation improves
# the performance, and found no improvements with -O3-5 or -fast
# (even on Athlon system, Athlon specific optimistation worsens performance)
#-----------------------------------------------------------------------

#OFLAG = -O2 -tp p6
OFLAG = -fastsse

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


#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
# what you chose is very system dependent
# P4: VASP works fastest with Intels mkl performance library
# Athlon: Atlas based BLAS are presently the fastest
# P3: no clue
#-----------------------------------------------------------------------

# Atlas based libraries
#ATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_ATHLONXP_SSE1/
#BLAS= -L$(ATLASHOME) -lf77blas -latlas

# use specific libraries (default library path points to other libraries)
#BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a

# use the mkl Intel libraries for p4 (www.intel.com)
#BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lpthread

# LAPACK, simplest use vasp.4.lib/lapack_double
#LAPACK= ../vasp.4.lib/lapack_double.o

# use atlas optimized part of lapack
#LAPACK= ../vasp.4.lib/lapack_atlas.o -llapack -lcblas

# use the mkl Intel lapack
#LAPACK= -lmkl_lapack

# use ACML library
BLAS = -L/opt/acml2.0/pgi64_mp/lib/ -lacml
LAPACK = -L/opt/acml2.0/pgi64_mp/lib/ -lacml

#-----------------------------------------------------------------------

LIB = -L../vasp.4.lib -ldmy \
../vasp.4.lib/linpack_double.o $(LAPACK) \
$(BLAS)

# options for linking (none required)
LINK =

#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.5 can use FFTW (http://www.fftw.org)
# since the FFTW is very slow for radices 2^n the fft3dlib is used
# in these cases
# if you use fftw3d you need to insert -lfftw in the LIB line as well
# please do not send us any querries reltated to FFTW (no support)
# if it fails, use fft3dlib
#-----------------------------------------------------------------------

FFT3D = fft3dfurth.o fft3dlib.o
#FFT3D = fftw3d+furth.o fft3dlib.o


#=======================================================================
# MPI section, uncomment the following lines
#
# one comment for users of mpich or lam:
# You must *not* compile mpi with g77/f77, because f77/g77
# appends *two* underscores to symbols that contain already an
# underscore (i.e. MPI_SEND becomes mpi_send__). The pgf90
# compiler however appends only one underscore.
# Precompiled mpi version will also not work !!!
#
# We found that mpich.1.2.1 and lam-6.5.X are stable
# mpich.1.2.1 was configured with
# ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000"
\
# -f90="pgf90 -Mx,119,0x200000" \
# --without-romio --without-mpe -opt=-O \
#
# lam was configured with the line
# ./configure -prefix /usr/local/lam-6.5.X --with-cflags=-O -with-fc=pgf90
\
# --with-f77flags=-O --without-romio
#
# lam was generally faster and we found an average communication
# band with of roughly 160 MBit/s (full duplex)
#
# please note that you might be able to use a lam or mpich version
# compiled with f77/g77, but then you need to add the following
# options: -Msecond_underscore (compilation) and -g77libs (linking)
#
#
# !!! Please do not send me any queries on how to install MPI, I will
# certainly not answer them !!!!
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi: if you use LAM and compiled it with the options
# suggested above, you can use the following lines
#-----------------------------------------------------------------------


#FC=mpif77
#FCL=$(FC)

#-----------------------------------------------------------------------
# additional options for CPP in parallel version (see also above):
# NGZhalf charge density reduced in Z direction
# wNGZhalf gamma point only reduced in Z direction
# scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net)
#-----------------------------------------------------------------------

#CPP = $(CPP_) -DMPI -DHOST=\"LinuxPgi\" \
# -Dkind8 -DNGZhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc -DRPROMU_DGEM
V

#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------

BLACS=/usr/local/BLACS_lam
SCA_= /usr/local/SCALAPACK_lam

SCA= $(SCA_)/scalapack_LINUX.a $(SCA_)/pblas_LINUX.a $(SCA_)/tools_LINUX.a \
$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a
$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a

SCA=

#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------

#LIB = -L../vasp.4.lib -ldmy \
# ../vasp.4.lib/linpack_double.o $(LAPACK) \
# $(SCA) $(BLAS)

# FFT: only option fftmpi.o with fft3dlib of Juergen Furthmueller

#FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o

#-----------------------------------------------------------------------
# general rules and compile lines
#-----------------------------------------------------------------------
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

INC=

vasp: $(SOURCE) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp $(LINK) main.o $(SOURCE) $(FFT3D) $(LIB)
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)
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:
-rm -f *.g *.f *.o *.L *.mod ; touch *.F

main.o: main$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX)
xcgrad.o: xcgrad$(SUFFIX)
$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX)
xcspin.o: xcspin$(SUFFIX)
$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX)

makeparam.o: makeparam$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX)

makeparam$(SUFFIX): makeparam.F main.F
#
# MIND: I do not have a full dependency list for the include
# and MODULES: here are only the minimal basic dependencies
# if one strucuture is changed then touch_dep must be called
# with the corresponding name of the structure
#
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: 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)

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
end of OUTCAR file:

ENERGIE OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
---------------------------------------------------
% ion-electron TOTEN = -8485.003061 see above
kinetic Energy EKIN = 179.298867 (temperature******** K)
nose potential ES = 1.929812
nose kinetic EPS = 316.657421
---------------------------------------------------
total energy ETOTAL = -7987.116961 eV

maximum distance moved by ions : 0.28E-01


mean value of Nose-termostat <S>: 1.587 mean value of <T> :159527.463
mean temperature <T/S>/<1/S> :134167.825

WAVPRE: VPU time 0.07: CPU time 0.07
FEWALD: VPU time 0.00: CPU time 0.00
ORTHCH: VPU time 0.01: CPU time 0.02
Prediction of Wavefunctions ALPHA= 1.746 BETA=-1.270
POTLOK: VPU time 0.03: CPU time 0.03
EDDIAG: VPU time 0.03: CPU time 0.03
writing wavefunctions
LOOP+: VPU time 5.65: CPU time 5.65


General timing and accounting informations for this job:
========================================================

Total CPU time used (sec): 27.100
User time (sec): 25.729
System time (sec): 1.371
Elapsed time (sec): 27.113

Maximum memory used (kb): 0.
Average memory used (kb): 0.

Minor page faults: 391349
Major page faults: 0
Voluntary context switches: 1

[admin]

the warnings ...
WARNING in EDDRMM: call to ZHEGV failed, returncode xxxx
are due to a call to the LAPACK routine ZHEGV in the subroutine which optimizes the trial wavefunctions (RMM-DIIS algorithm, iterative matrix diagonalisation)
to avoid these errors, you could either
1) choose a different version of LAPACK (e.g. the one delivered with the
vasp-package (lapack_double.o in vasp.4.lib) (please don't forget to remove lapack_double.o if it is among the untared files of vasp.4.lib.tar which was retrieved from the ftp server, and re-compile it with the compiler you actually choose to use)
2) use a different algorithm for electronic optimisation:
--) blocked Davidson (ALGO = Normal) is very stable
--) a combination of a few steps of Blocked Davidson first + RMM-DIIS
(ALGO = Fast)
if your errors are caused by a numerical instability, depending on your
specific input(s), these approaches (2) are possibly more stable.