[Smeagol-discuss] Need Help: Smeagol 1.0b
Gowtham
sgowtham at mtu.edu
Thu Sep 24 12:47:51 IST 2009
Dear fellow SMEAGOL users,
We recently installed Intel 11.1.056 compilers
(Fortran, C/C++ and MKL) on our beowulf linux
cluster [runs ROCKS 5.2.2 with Red Hat Enterprise
Linux 5.4].
While process of parallel compilation of SMEAGOL
1.0b goes smooth using the attached arch.make
[please refer to smeagol_10b_20090924_00.txt for
detailed report of compilation], we cannot seem
to run any of the test calculations.
Attached is another file, sih.out, the output
of SiH test case from the distribution, which
has the error message:
MKL ERROR: Parameter 1 was incorrect on
entry to DSYGV
rdiag: ERROR in routine dsygv:
1 -th argument had an illegal value
Terminating due to failed diagonalisation
Stopping Program
p0_9358: p4_error: : 1
If any of you have faced this issue and have
a solution/work around, we will greatly
appreciate your time and help.
Best regards,
g
PS: We had a successful [compilation and
execution] version of SMEAGOL 1.0b
with Intel 9.1.xxx compilers.
--
Gowtham
Department of Physics
Michigan Tech University
Houghton, MI 49931
http://phy.mtu.edu/~sgowtham/
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SIESTA_ARCH=RAMA_ROCKS522_RHELAS54_INTEL111056
#
# arch.make (included by Makefile) for parallel version of SMEAGOL v1.0b
# using siesta-1.3f1p (Fixed version)
# Tested on rama.phy.mtu.edu, a beowulf linux cluster with a Pentium 4
# front-end running Red Hat Enterprise Linux 4.4 on Rocks 4.2.1
#
# Computational Solid State Theory & Materials Science Group
# Department of Physics
# Michigan Technological University
# 1400 Townsend Drive
# Houghton, MI 49931-1295, USA
# Email: pandey at Amtu.edu
#
#
# Fortran Compiler
FC=mpif90
FC_ASIS=$(FC)
#
# Compiler, Linker Flags, etc.
FFLAGS= -w -mp1 -tpp7 -O0 -zero
FFLAGS_DEBUG= -g -O0
LDFLAGS= -w -mp1 -tpp7 -O0 -zero -Vaxlib
# LDFLAGS= -w -mp1 -tpp7 -O3 -zero -Vaxlib -static -msse2
TRANSPORTFLAGS= -w -mp1 -tpp7 -O0 -zero
#
# Source Directory and name of the executable
# SOURCE_DIR=/home/local/smeagol/1.0b/Parallel/EM64T
SOURCE_DIR=/home/local/smeagol/1.0b/intel/11.0.56/em64t/parallel
EXEC=smeagol
#
# MPI Part (required for parallelization)
MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE=/home/local/mpich/1-2.7p1/intel/11.1.056/em64t/include
DEFS_MPI=-DMPI
#
# Additional Libraries (required)
# Intel's Cluster Math Kernel Library (CMKL) v9.0 and Intel's
# FORTRAN Compiler library v9.0:
# BLAS (Basic Linear Algebra SubPrograms)
# BLACS (Basic Linear Algebra Communication SubPrograms)
# LAPACK (Linear Algebra Packages)
# ScaLAPACK (Scalable Linear Algebra Packages)
# VML (Vector Mark-up Language)
COMP_LIBS=
# BLACS=-L/home/local/intel/cmkl/9.0.017/lib/em64t -lmkl_blacs
# BLAS=-L/home/local/intel/cmkl/9.0.017/lib/emt64t -lmkl_em64t
# GUIDE=-L/home/local/intel/cmkl/9.0.017/lib/em64t -lguide
# LAPACK=-L/home/local/intel/cmkl/9.0.017/lib/em64t -lmkl_lapack64
# PTHREAD=-L/home/local/intel/cmkl/9.0.017/lib/em64t -lpthread
# SCALAPACK=-L/home/local/intel/cmkl/9.0.017/lib/em64t -lmkl_scalapack
#
# LIBS=$(SCALAPACK) $(BLACS) $(LAPACK) $(BLAS) $(GUIDE) $(PTHREAD)
SCALAPACK=-L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_scalapack_ilp64
SOLVER=/home/local/intel/11.1.056/mkl/lib/em64t/libmkl_solver_ilp64.a
BLACS=-L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_blacs_intelmpi_ilp64
LAPACK=-L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_lapack95_ilp64
ITHREAD=-L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_intel_thread
ICORE=-L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_core
BLAS=-L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_intel_ilp64
GUIDE=-L/home/local/intel/11.1.056/lib/intel64 -lguide
PTHREAD=-lpthread
LIBS=$(SCALAPACK) $(SOLVER) $(BLACS) $(LAPACK) $(ITHREAD) $(ICORE) $(BLAS) $(GUIDE) $(PTHREAD)
# http://software.intel.com/en-us/forums/intel-math-kernel-library/topic/68005/
# MKLPATH=/home/local/intel/11.1.056/mkl/lib/em64t
# LIBS=$(MKLPATH)/libmkl_scalapack_ilp64.a $(MKLPATH)/libmkl_solver_ilp64.a -Wl,--start-group $(MKLPATH)/libmkl_intel_ilp64.a $(MKLPATH)/libmkl_intel_thread.a $(MKLPATH)/libmkl_core.a $(MKLPATH)/libmkl_blacs_intelmpi_ilp64.a -Wl,--end-group -openmp -lpthread
#
# Miscellaneous Definitions
RANLIB=echo
SYS=bsd
DEFS=-DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT $(DEFS_CDF) $(DEFS_MPI)
#
# Compilation Rules
.F.o:
$(FC) -c $(FFLAGS) $(DEFS) $<
.f.o:
$(FC) -c $(FFLAGS) $<
.F90.o:
$(FC) -c $(FFLAGS) $(DEFS) $<
.f90.o:
$(FC) -c $(FFLAGS) $<
#
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Compilation architecture to be used: RAMA_ROCKS522_RHELAS54_INTEL111056
If this is not what you want, create the right
arch.make file using the models in Sys
Hit ^C to abort...
==> Information about compiler and flags
sed "s/SIESTA_ARCH/RAMA_ROCKS522_RHELAS54_INTEL111056/g" version.F90 > temp0.F90
sed "s/FFLAGS/ /g" temp0.F90 > temp.F90
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI temp.F90
make[1]: Entering directory `/home/local/smeagol/1.0b/intel/11.1.056/em64t/parallel/Src/MPI'
make[2]: Entering directory `/home/local/smeagol/1.0b/intel/11.1.056/em64t/parallel/Src/MPI'
make[2]: Leaving directory `/home/local/smeagol/1.0b/intel/11.1.056/em64t/parallel/Src/MPI'
PARALLEL VERSION: **** MPI WARNING ****
We are assuming that the 'kind' numbers for
single and double precision real are 4 and 8, respectively.
This is the case for all compilers we have dealt with so far,
but you should change it if the assumption does not hold for
your compiler!!
Hit ^C to abort and change the defaults in MPI/Makefile...
===> Generating module files from templates...
mpif90 -c -I/home/local/mpich/1-2.7p1/intel/11.1.056/em64t/include mpi__include.f90
mpif90 -c Interfaces.f90
mpif90 -c mpi.F
ar: creating libmpi_f90.a
echo libmpi_f90.a
libmpi_f90.a
make[1]: Leaving directory `/home/local/smeagol/1.0b/intel/11.1.056/em64t/parallel/Src/MPI'
(cd fdf ; make module)
make[1]: Entering directory `/home/local/smeagol/1.0b/intel/11.1.056/em64t/parallel/Src/fdf'
mpif90 -c -w -mp1 -tpp7 -O0 -zero fdf.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero parse.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero fdf_mod.f
ar qv libfdf.a fdf.o fdf_mod.o parse.o
ar: creating libfdf.a
a - fdf.o
a - fdf_mod.o
a - parse.o
echo libfdf.a
libfdf.a
cp libfdf.a ..
make[1]: Leaving directory `/home/local/smeagol/1.0b/intel/11.1.056/em64t/parallel/Src/fdf'
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI precision.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI sys.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero pseudopotential.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero atmparams.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero basis_types.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ionew.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero spher_harm.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero old_atmfuncs.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero parallel.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero radfft.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero periodic_table.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero atom.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero xml.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero radial.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero atm_types.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero atmfuncs.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero listsc.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI memoryinfo.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero numbvect.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero sorting.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI alloc.F90
mpif90 -c -w -mp1 -tpp7 -O0 -zero atomlist.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero parsing.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI phonon.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero chemical.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero basis_specs.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI basis_io.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI writewave.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero arw.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI atomlwf.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI bands.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero bessph.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI cgwf.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero chkdim.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI chkgmx.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI chempot.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero coceri.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero conjgr.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero constr.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero coxmol.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero cross.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI denmat.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI detover.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI meshsubs.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI meshmatrix.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero dfscf.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI dhscf.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI diagon.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero digcel.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI fft3d.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI diagg.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI diagk.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI diagkp.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI diag2g.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI diag2k.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero diagpol.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI diagsprl.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI dipole.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero dismin.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero dnaefs.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero dot.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI dynamics.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI efield.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI egandd.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ener3.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI extrapol.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI extrapolon.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI fermid.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI fixed.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero forhar.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI gradient.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI grdsam.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero hsparse.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero idiag.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero initatom.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI initdm.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero inver.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI iodm.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI iohs.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI iolwf.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI iorho.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ioxv.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero ipack.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI kgrid.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI kgridinit.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero kinefsm.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ksv.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero ksvinit.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI madelung.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero matel.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI memory.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero minvec.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI mulliken.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero naefs.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero neighb.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero nlefsm.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI on_subs.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ordern.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero outcell.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero outcoor.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero overfsm.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero paste.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI pdos.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI pdosg.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI pdosk.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero phirphi.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero pixmol.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI plcharge.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero timestamp.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero propor.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI pulayx.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero ranger.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero ran3.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero recipes.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero reclat.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI redata.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI redcel.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI reinit.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero reord.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero rhoofd.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero rhoofdsp.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero rhooda.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI savepsi.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero shaper.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI timer.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI vmb.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero vmat.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero vmatsp.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero volcel.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero xc.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero xijorb.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI cellxc.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI cdiag.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI rdiag.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI cgvc.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero iocg.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero ioeig.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero iofa.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero iokp.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero iomd.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI repol.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero typecell.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero ofc.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI poison.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI readsp.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI siesta.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero io.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero spin_init.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero coor.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero transfer.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI broadcast_basis.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero sig.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI eggbox.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero bsd.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../NETransport/leads_complex.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../NETransport/negf.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../NETransport/identify.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../NETransport/diagonal_alex.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../NETransport/misc.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../NETransport/selfenergy.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero gauleg.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../NETransport/transm.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../NETransport/invert.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../NETransport/decimate_leads.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../NETransport/gensvd.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../NETransport/rank.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../NETransport/negfk.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../NETransport/negf2g.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../NETransport/negf2k.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../NETransport/localdos.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../NETransport/gaucheb.f
(cd ../linpack; mpif90 -w -mp1 -tpp7 -O0 -zero *.f; \
ar -rv linpack.smeagol.a *.o; \
mv linpack.smeagol.a /home/local/smeagol/1.0b/intel/11.0.56/em64t/parallel/Src)
/home/local/intel/11.1.056/lib/intel64/for_main.o: In function `main':
/export/users/nbtester/efi2linux_nightly/branch-ubs-11_1/20090828_000000/libdev/frtl/src/libfor/for_main.c:(.text+0x38): undefined reference to `MAIN__'
zgedi.o: In function `zgedi_':
zgedi.f:(.text+0xa0f): undefined reference to `zscal_'
zgedi.f:(.text+0xc1e): undefined reference to `zaxpy_'
zgedi.f:(.text+0xf28): undefined reference to `zaxpy_'
zgedi.f:(.text+0xfd4): undefined reference to `zswap_'
zgefa.o: In function `zgefa_':
zgefa.f:(.text+0xc8): undefined reference to `izamax_'
zgefa.f:(.text+0x62a): undefined reference to `zscal_'
zgefa.f:(.text+0x973): undefined reference to `zaxpy_'
r - dcabs1.o
r - zgedi.o
r - zgefa.o
mv: cannot move `linpack.smeagol.a' to `/home/local/smeagol/1.0b/intel/11.0.56/em64t/parallel/Src': No such file or directory
make: *** [linpack.smeagol.a] Error 1
-------------- next part --------------
Compilation architecture to be used: RAMA_ROCKS522_RHELAS54_INTEL111056
If this is not what you want, create the right
arch.make file using the models in Sys
Hit ^C to abort...
==> Information about compiler and flags
sed "s/SIESTA_ARCH/RAMA_ROCKS522_RHELAS54_INTEL111056/g" version.F90 > temp0.F90
sed "s/FFLAGS/ /g" temp0.F90 > temp.F90
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI temp.F90
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../Interface/dmbk.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../Interface/emt2g.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../Interface/emt2k.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../Interface/emtg.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../Interface/emtk.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../Interface/emtrans.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../Interface/bulktrans.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../Interface/vmattr.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../Interface/vvbias.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../Interface/hsleads.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../Interface/hsl.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../Interface/hslk.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../Interface/reademtr.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero ../Interface/pasbias.f
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../Interface/shifth.F
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI ../Interface/absdiff.F
mpif90 -o smeagol \
-w -mp1 -tpp7 -O0 -zero -Vaxlib precision.o atom.o atmparams.o atmfuncs.o listsc.o memoryinfo.o numbvect.o parallel.o sorting.o atomlist.o ionew.o atm_types.o old_atmfuncs.o radial.o parsing.o alloc.o phonon.o spher_harm.o periodic_table.o version.o basis_types.o pseudopotential.o basis_specs.o sys.o basis_io.o chemical.o xml.o writewave.o arw.o atomlwf.o bands.o bessph.o cgwf.o chkdim.o chkgmx.o chempot.o coceri.o conjgr.o constr.o coxmol.o cross.o denmat.o detover.o dfscf.o dhscf.o diagon.o digcel.o fft3d.o diagg.o diagk.o diagkp.o diag2g.o diag2k.o diagpol.o diagsprl.o dipole.o dismin.o dnaefs.o dot.o dynamics.o efield.o egandd.o ener3.o extrapol.o extrapolon.o fermid.o fixed.o forhar.o gradient.o grdsam.o hsparse.o idiag.o initatom.o initdm.o inver.o iodm.o iohs.o iolwf.o iorho.o ioxv.o ipack.o kgrid.o kgridinit.o kinefsm.o ksv.o ksvinit.o madelung.o matel.o meshmatrix.o memory.o meshsubs.o minvec.o mulliken.o naefs.o neighb.o nlefsm.o on_subs.o ordern.o outcell.o outcoor.o overfsm.o paste.o pdos.o pdosg.o pdosk.o phirphi.o pixmol.o plcharge.o timestamp.o propor.o pulayx.o ranger.o ran3.o recipes.o reclat.o redata.o redcel.o reinit.o reord.o rhoofd.o rhoofdsp.o rhooda.o savepsi.o shaper.o timer.o vmb.o vmat.o vmatsp.o volcel.o xc.o xijorb.o cellxc.o cdiag.o rdiag.o cgvc.o iocg.o ioeig.o iofa.o iokp.o iomd.o repol.o typecell.o ofc.o poison.o readsp.o radfft.o siesta.o io.o spin_init.o coor.o transfer.o broadcast_basis.o sig.o eggbox.o bsd.o libfdf.a \
leads_complex.o negf.o identify.o diagonal_alex.o misc.o selfenergy.o gauleg.o transm.o invert.o decimate_leads.o gensvd.o rank.o negfk.o negf2g.o negf2k.o localdos.o gaucheb.o linpack.smeagol.a dmbk.o emt2g.o emt2k.o emtg.o emtk.o emtrans.o bulktrans.o vmattr.o vvbias.o hsleads.o hsl.o hslk.o reademtr.o pasbias.o shifth.o absdiff.o\
libmpi_f90.a \
-L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_scalapack_ilp64 /home/local/intel/11.1.056/mkl/lib/em64t/libmkl_solver_ilp64.a -L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_blacs_intelmpi_ilp64 -L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_lapack95_ilp64 -L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_intel_thread -L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_core -L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_intel_ilp64 -L/home/local/intel/11.1.056/lib/intel64 -lguide -lpthread
mpif90 -c -w -mp1 -tpp7 -O0 -zero -DWXML_INIT_FIX -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI gen-basis.F
mpif90 -o gen-basis \
-w -mp1 -tpp7 -O0 -zero -Vaxlib gen-basis.o basis_types.o precision.o basis_io.o chemical.o transfer.o atm_types.o atmparams.o atmfuncs.o old_atmfuncs.o radial.o spher_harm.o io.o paste.o memoryinfo.o memory.o ionew.o chkdim.o basis_specs.o atom.o periodic_table.o pseudopotential.o dot.o xc.o recipes.o arw.o radfft.o bessph.o sys.o timer.o xml.o bsd.o libmpi_f90.a libfdf.a \
-L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_scalapack_ilp64 /home/local/intel/11.1.056/mkl/lib/em64t/libmkl_solver_ilp64.a -L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_blacs_intelmpi_ilp64 -L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_lapack95_ilp64 -L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_intel_thread -L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_core -L/home/local/intel/11.1.056/mkl/lib/em64t -lmkl_intel_ilp64 -L/home/local/intel/11.1.056/lib/intel64 -lguide -lpthread
-------------- next part --------------
SIESTA 1.3.7 -- [1.3f1 release] (04 Feb 2004)
Architecture : RAMA_ROCKS522_RHELAS54_INTEL111056
Compiler flags:
PARALLEL version
* Running on 1 nodes in parallel
>> Start of run: 24-SEP-2009 7:38:02
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# $Id: sih.fdf,v 1.1 1999/04/20 14:43:44 emilio Exp $
# -----------------------------------------------------------------------------
# FDF for interstitial H in a cubic c-Si supercell with 64 atoms
#
# E. Artacho, April 1999
# -----------------------------------------------------------------------------
SystemName H in 64-atom silicon
SystemLabel sih
NumberOfAtoms 65
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 14 Si
2 1 H
%endblock ChemicalSpeciesLabel
PAO.BasisSize SZ
PAO.EnergyShift 300 meV
%block PAO.Basis
H 1
0 1
0.
0.8
%endblock PAO.Basis
LatticeConstant 5.430 Ang
%block LatticeVectors
2.000 0.000 0.000
0.000 2.000 0.000
0.000 0.000 2.000
%endblock LatticeVectors
MeshCutoff 40.0 Ry
MaxSCFIterations 50
DM.MixingWeight 0.3
DM.NumberPulay 3
DM.Tolerance 1.d-3
DM.UseSaveDM
SolutionMethod diagon
ElectronicTemperature 25 meV
MD.TypeOfRun cg
MD.NumCGsteps 50
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.04 eV/Ang
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1 # Si 1
0.250 0.250 0.250 1 # Si 2
0.000 0.500 0.500 1 # Si 3
0.250 0.750 0.750 1 # Si 4
0.500 0.000 0.500 1 # Si 5
0.750 0.250 0.750 1 # Si 6
0.500 0.500 0.000 1 # Si 7
0.750 0.750 0.250 1 # Si 8
1.000 0.000 0.000 1 # Si 9
1.250 0.250 0.250 1 # Si 10
1.000 0.500 0.500 1 # Si 11
1.250 0.750 0.750 1 # Si 12
1.500 0.000 0.500 1 # Si 13
1.750 0.250 0.750 1 # Si 14
1.500 0.500 0.000 1 # Si 15
1.750 0.750 0.250 1 # Si 16
0.000 1.000 0.000 1 # Si 17
0.250 1.250 0.250 1 # Si 18
0.000 1.500 0.500 1 # Si 19
0.250 1.750 0.750 1 # Si 20
0.500 1.000 0.500 1 # Si 21
0.750 1.250 0.750 1 # Si 22
0.500 1.500 0.000 1 # Si 23
0.750 1.750 0.250 1 # Si 24
0.000 0.000 1.000 1 # Si 25
0.250 0.250 1.250 1 # Si 26
0.000 0.500 1.500 1 # Si 27
0.250 0.750 1.750 1 # Si 28
0.500 0.000 1.500 1 # Si 29
0.750 0.250 1.750 1 # Si 30
0.500 0.500 1.000 1 # Si 31
0.750 0.750 1.250 1 # Si 32
1.000 1.000 0.000 1 # Si 33
1.250 1.250 0.250 1 # Si 34
1.000 1.500 0.500 1 # Si 35
1.250 1.750 0.750 1 # Si 36
1.500 1.000 0.500 1 # Si 37
1.750 1.250 0.750 1 # Si 38
1.500 1.500 0.000 1 # Si 39
1.750 1.750 0.250 1 # Si 40
1.000 0.000 1.000 1 # Si 41
1.250 0.250 1.250 1 # Si 42
1.000 0.500 1.500 1 # Si 43
1.250 0.750 1.750 1 # Si 44
1.500 0.000 1.500 1 # Si 45
1.750 0.250 1.750 1 # Si 46
1.500 0.500 1.000 1 # Si 47
1.750 0.750 1.250 1 # Si 48
0.000 1.000 1.000 1 # Si 49
0.250 1.250 1.250 1 # Si 50
0.000 1.500 1.500 1 # Si 51
0.250 1.750 1.750 1 # Si 52
0.500 1.000 1.500 1 # Si 53
0.750 1.250 1.750 1 # Si 54
0.500 1.500 1.000 1 # Si 55
0.750 1.750 1.250 1 # Si 56
1.000 1.000 1.000 1 # Si 57
1.250 1.250 1.250 1 # Si 58
1.000 1.500 1.500 1 # Si 59
1.250 1.750 1.750 1 # Si 60
1.500 1.000 1.500 1 # Si 61
1.750 1.250 1.750 1 # Si 62
1.500 1.500 1.000 1 # Si 63
1.750 1.750 1.250 1 # Si 64
1.125 1.125 1.125 2 # H 65
%endblock AtomicCoordinatesAndAtomicSpecies
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: H in 64-atom silicon
reinit: -----------------------------------------------------------------------
reinit: System Label: sih
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Si Atomic number: 14
Species number: 2 Label: H Atomic number: 1
Ground state valence configuration: 3s02 3p02
Reading pseudopotential information in formatted form from Si.psf
Ground state valence configuration: 1s01
Reading pseudopotential information in formatted form from H.psf
For Si, standard SIESTA heuristics set lmxkb to 2
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For H, standard SIESTA heuristics set lmxkb to 1
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
<basis_specs>
===============================================================================
Si Z= 14 Mass= 28.090 Charge= 0.0000
Lmxo=1 Lmxkb=2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=3
n=1 nzeta=1 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000
lambdas: 1.0000
L=1 Nsemic=0 Cnfigmx=3
n=1 nzeta=1 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000
lambdas: 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for Si (Z = 14)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
read_vps: Valence configuration (pseudopotential and basis set generation):
3s( 2.00) rc: 1.89
3p( 2.00) rc: 1.89
3d( 0.00) rc: 1.89
Total valence charge: 4.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 2.5494
V l=1 = -2*Zval/r beyond r= 2.5494
V l=2 = -2*Zval/r beyond r= 2.5494
All V_l potentials equal beyond r= 1.8652
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.5494
Using large-core scheme for Vlocal
atom: Estimated core radius 2.54944
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.85303
atom: Maximum radius for r*vlocal+2*Zval: 2.58151
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.936440 el= -0.796617 Ekb= 4.661340 kbcos= 0.299756
l= 1 rc= 1.936440 el= -0.307040 Ekb= 1.494238 kbcos= 0.301471
l= 2 rc= 1.936440 el= 0.002313 Ekb= -2.808672 kbcos= -0.054903
KBgen: Total number of Kleinman-Bylander projectors: 9
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 3s
SPLIT: PAO cut-off radius determinated from an
SPLIT: energy shift= 0.022049 Ry
izeta = 1
lambda = 1.000000
rc = 4.883716
energy = -0.773554
kinetic = 0.585471
potential(screened) = -1.359025
potential(ionic) = -3.840954
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 3p
SPLIT: PAO cut-off radius determinated from an
SPLIT: energy shift= 0.022049 Ry
izeta = 1
lambda = 1.000000
rc = 6.116033
energy = -0.285742
kinetic = 0.892202
potential(screened) = -1.177944
potential(ionic) = -3.446720
atom: Total number of Sankey-type orbitals: 4
atm_pop: Valence configuration(local Pseudopot. screening):
3s( 2.00)
3p( 2.00)
Vna: chval, zval: 4.00000 4.00000
Vna: Cut-off radius for the neutral-atom potential: 6.116033
atom: _________________________________________________________________________
<basis_specs>
===============================================================================
H Z= 1 Mass= 1.0100 Charge= 0.0000
Lmxo=0 Lmxkb=1 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=1
n=1 nzeta=1 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000
lambdas: 0.80000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for H (Z = 1)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
read_vps: Valence configuration (pseudopotential and basis set generation):
1s( 1.00) rc: 1.25
2p( 0.00) rc: 1.25
Total valence charge: 1.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.2343
V l=1 = -2*Zval/r beyond r= 1.2189
All V_l potentials equal beyond r= 1.2343
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.2343
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
KBgen: Total number of Kleinman-Bylander projectors: 4
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 1s
SPLIT: PAO cut-off radius determinated from an
SPLIT: energy shift= 0.022049 Ry
izeta = 1
lambda = 0.800000
rc = 4.718242
energy = -0.396561
kinetic = 1.341628
potential(screened) = -1.738188
potential(ionic) = -2.295884
atom: Total number of Sankey-type orbitals: 1
atm_pop: Valence configuration(local Pseudopot. screening):
1s( 1.00)
Vna: chval, zval: 1.00000 1.00000
Vna: Cut-off radius for the neutral-atom potential: 4.708991
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 14 Si # Species index, atomic number, species label
2 1 H # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Si 2 # Species label, number of l-shells
n=3 0 1 # n, l, Nzeta
4.884
1.000
n=3 1 1 # n, l, Nzeta
6.116
1.000
H 1 # Species label, number of l-shells
n=1 0 1 # n, l, Nzeta
4.718
0.800
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including defect values,
siesta: can be found in file out.fdf
siesta:
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in units of alat)
redata: Number of spin components = 1
redata: Long output = F
redata: Number of Atomic Species = 2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = NO
redata: Mesh Cutoff = 40.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 50
redata: One Pulay mixing every = 3 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: New DM Mixing Weight = 0.3000
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.001000
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = F
redata: Electronic Temperature = 0.0018 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = CG coord. optimization
redata: Variable cell = F
redata: Use continuation files for CG = F
redata: Maximum number of CG moves = 50
redata: Max atomic displ per move = 0.1890 Bohr
redata: Force tolerance = 0.0016 Ry/Bohr
redata: ***********************************************************************
siesta: Atomic coordinates (Bohr) and species
siesta: 0.00000 0.00000 0.00000 1 1
siesta: 2.56530 2.56530 2.56530 1 2
siesta: 0.00000 5.13061 5.13061 1 3
siesta: 2.56530 7.69591 7.69591 1 4
siesta: 5.13061 0.00000 5.13061 1 5
siesta: 7.69591 2.56530 7.69591 1 6
siesta: 5.13061 5.13061 0.00000 1 7
siesta: 7.69591 7.69591 2.56530 1 8
siesta: 10.26122 0.00000 0.00000 1 9
siesta: 12.82652 2.56530 2.56530 1 10
siesta: 10.26122 5.13061 5.13061 1 11
siesta: 12.82652 7.69591 7.69591 1 12
siesta: 15.39183 0.00000 5.13061 1 13
siesta: 17.95713 2.56530 7.69591 1 14
siesta: 15.39183 5.13061 0.00000 1 15
siesta: 17.95713 7.69591 2.56530 1 16
siesta: 0.00000 10.26122 0.00000 1 17
siesta: 2.56530 12.82652 2.56530 1 18
siesta: 0.00000 15.39183 5.13061 1 19
siesta: 2.56530 17.95713 7.69591 1 20
siesta: 5.13061 10.26122 5.13061 1 21
siesta: 7.69591 12.82652 7.69591 1 22
siesta: 5.13061 15.39183 0.00000 1 23
siesta: 7.69591 17.95713 2.56530 1 24
siesta: 0.00000 0.00000 10.26122 1 25
siesta: 2.56530 2.56530 12.82652 1 26
siesta: 0.00000 5.13061 15.39183 1 27
siesta: 2.56530 7.69591 17.95713 1 28
siesta: 5.13061 0.00000 15.39183 1 29
siesta: 7.69591 2.56530 17.95713 1 30
siesta: 5.13061 5.13061 10.26122 1 31
siesta: 7.69591 7.69591 12.82652 1 32
siesta: 10.26122 10.26122 0.00000 1 33
siesta: 12.82652 12.82652 2.56530 1 34
siesta: 10.26122 15.39183 5.13061 1 35
siesta: 12.82652 17.95713 7.69591 1 36
siesta: 15.39183 10.26122 5.13061 1 37
siesta: 17.95713 12.82652 7.69591 1 38
siesta: 15.39183 15.39183 0.00000 1 39
siesta: 17.95713 17.95713 2.56530 1 40
siesta: 10.26122 0.00000 10.26122 1 41
siesta: 12.82652 2.56530 12.82652 1 42
siesta: 10.26122 5.13061 15.39183 1 43
siesta: 12.82652 7.69591 17.95713 1 44
siesta: 15.39183 0.00000 15.39183 1 45
siesta: 17.95713 2.56530 17.95713 1 46
siesta: 15.39183 5.13061 10.26122 1 47
siesta: 17.95713 7.69591 12.82652 1 48
siesta: 0.00000 10.26122 10.26122 1 49
siesta: 2.56530 12.82652 12.82652 1 50
siesta: 0.00000 15.39183 15.39183 1 51
siesta: 2.56530 17.95713 17.95713 1 52
siesta: 5.13061 10.26122 15.39183 1 53
siesta: 7.69591 12.82652 17.95713 1 54
siesta: 5.13061 15.39183 10.26122 1 55
siesta: 7.69591 17.95713 12.82652 1 56
siesta: 10.26122 10.26122 10.26122 1 57
siesta: 12.82652 12.82652 12.82652 1 58
siesta: 10.26122 15.39183 15.39183 1 59
siesta: 12.82652 17.95713 17.95713 1 60
siesta: 15.39183 10.26122 15.39183 1 61
siesta: 17.95713 12.82652 17.95713 1 62
siesta: 15.39183 15.39183 10.26122 1 63
siesta: 17.95713 17.95713 12.82652 1 64
siesta: 11.54387 11.54387 11.54387 2 65
initatomlists: Number of atoms, orbitals, and projectors: 65 257 580
* ProcessorY, Blocksize: 1 8
siesta: System type = bulk
* Maximum dynamic memory allocated = 2 MB
siesta: ===============================
Begin CG move = 0
===============================
InitMesh: MESH = 48 x 48 x 48 = 110592
InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry
* Maximum dynamic memory allocated = 31 MB
MKL ERROR: Parameter 1 was incorrect on entry to DSYGV
rdiag: ERROR in routine dsygv:
1 -th argument had an illegal value
Terminating due to failed diagonalisation
Stopping Program
p0_9358: p4_error: : 1
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