My Community

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

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

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)