Segmentation Fault on first call to Ewald
Posted: Tue May 17, 2011 2:59 pm
Dear all
I'm having problem with the installation of the SERIAL version of VASP 4.6.28 on a cluster.
It compiles fine, makeparam works, fft works.
The cell is very small (8 atoms) so it's not a problem of memory.
However, when executing I see
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The last lines of OUTCAR are the following:
#######################################
My makefile is:
##################################################
My compiler is pgf90...
My Linux distribution is gentoo...
Does anyone have any advice on how to solve that?
Thank you in advance
I'm having problem with the installation of the SERIAL version of VASP 4.6.28 on a cluster.
It compiles fine, makeparam works, fft works.
The cell is very small (8 atoms) so it's not a problem of memory.
However, when executing I see
Code: Select all
###########################?
vasp.4.6.28?25Jul05?complex?
?POSCAR?found?:??1?types?and????8?ions
?-----------------------------------------------------------------------------?
|?????????????????????????????????????????????????????????????????????????????|
|??ADVICE?TO?THIS?USER?RUNNING?'VASP/VAMP'???(HEAR?YOUR?MASTER'S?VOICE?...):??|
|?????????????????????????????????????????????????????????????????????????????|
|??????You?have?a?(more?or?less)?'small?supercell'?and?for?smaller?cells??????|
|??????it?is?recommended??to?use?the?reciprocal-space?projection?scheme!??????|
|??????The?real?space?optimization?is?not??efficient?for?small?cells?and?it???|
|??????is?also?less?accurate?...??????????????????????????????????????????????|
|??????Therefore?set?LREAL=.FALSE.?in?the??INCAR?file?????????????????????????|
|?????????????????????????????????????????????????????????????????????????????|
?-----------------------------------------------------------------------------?
?LDA?part:?xc-table?for?Ceperly-Alder,?standard?interpolation
?POSCAR,?INCAR?and?KPOINTS?ok,?starting?setup
?FFT:?planning?...????????????2
?reading?WAVECAR
?WARNING:?random?wavefunctions?but?no?delay?for?mixing,?default?for?NELMDL
?entering?main?loop
???????N???????E?????????????????????dE?????????????d?eps???????ncg?????rms??????????rms(c)
Segmentation?fault
####################################
The last lines of OUTCAR are the following:
Code: Select all
--------------------------------------------------------------------------------------------------------
?Maximum?index?for?non-local?projection?operator??????????4385
?Maximum?index?for?augmentation-charges????????188183?(set?IRDMAX)
--------------------------------------------------------------------------------------------------------
?First?call?to?EWALD:??gamma=???0.315
?Maximum?number?of?real-space?cells?3x?3x?3
?Maximum?number?of?reciprocal?cells?3x?3x?3
????FEWALD:??VPU?time????0.00:?CPU?time????0.00
#######################################
My makefile is:
Code: Select all
.SUFFIXES:?.inc?.f?.f90?.F
SUFFIX=.f90
FC=pgf90
FCL=$(FC)
CPP_?=??./preprocess?<$*.F?|?/usr/bin/cpp?-P?-C?-traditional?>$*$(SUFFIX)
CPP?????=?$(CPP_)??-DHOST=\"LinuxIFC\"?\
??????????-Dkind8?-DNGXhalf?-DCACHE_SIZE=8000?-DPGF90?-Davoidalloc?\
FFLAGS?=?-Mfree?-Mx,119,0x200000?-tp?k8-64
OFLAG=-O2?#v01?
OFLAG_HIGH?=?$(OFLAG)
OBJ_HIGH?=
OBJ_NOOPT?=
DEBUG??=?-O0
INLINE?=?$(OFLAG)
ATLASHOME=/usr/lib64/blas/atlas
BLAS=?-L${ATLASHOME}?-lcblas
LAPACK=?../vasp.4.lib/lapack_atlas.o?\
????????-L/usr/lib64/lapack/atlas?-llapack?\
????????-L/usr/lib64/lapack/atlas?-lcblas?
LIB??=?-L../vasp.4.lib?-ldmy?\
?????../vasp.4.lib/linpack_double.o?$(LAPACK)?\
?????$(BLAS)
LINK????=??
FFT3D???=?fft3dfurth.o?fft3dlib.o
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)?$(INCS)?-c?$*$(SUFFIX)
#?special?rules
#-----------------------------------------------------------------------
#?these?special?rules?are?cummulative?(that?is?once?failed
#???in?one?compiler?version,?stays?in?the?list?forever)
#?-tpp5|6|7?P,?PII-PIII,?PIV
#?-xW?use?SIMD?(does?not?pay?of?on?PII,?since?fft3d?uses?double?prec)
#?all?other?options?do?no?affect?the?code?performance?since?-O1?is?used
#-----------------------------------------------------------------------
fft3dlib.o?:?fft3dlib.F
????????$(CPP)
????????$(FC)?$(FFLAGS)?-fastsse??-Mipa=fast?-c?$*$(SUFFIX)
##################################################
My compiler is pgf90...
My Linux distribution is gentoo...
Does anyone have any advice on how to solve that?
Thank you in advance