forrtl: severe (174) error while running in 64 cores

[ccmsadmin]

Hi,

I compiled vasp in my HPC.

Ifort composer_xe_2011_sp1.11.339. MPI Intel(R) MPI Library 4.1 for Linux*
I compiled successfully and i ran beetest. that completed successfully.

I am uploading all information,but i am getting following error,when i am running in 64 cores job.

Please guide me,if am doing any thing wrong.

Error :

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp 00000000009C1F49 Unknown Unknown Unknown
vasp 0000000000A131FC Unknown Unknown Unknown
vasp 00000000004403D2 Unknown Unknown Unknown
vasp 0000000000418AFC Unknown Unknown Unknown
libc.so.6 00002B2712837CDD Unknown Unknown Unknown
vasp 00000000004189F9 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp 00000000009C1F49 Unknown Unknown Unknown
vasp 0000000000A131FC Unknown Unknown Unknown
vasp 00000000004403D2 Unknown Unknown Unknown
vasp 0000000000418AFC Unknown Unknown Unknown
libc.so.6 00002BA4A9503CDD Unknown Unknown Unknown
vasp 00000000004189F9 Unknown Unknown Unknown

This is my make file

.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron
# bases systems
# we recommend this makefile for both Intel as well as AMD systems
# for AMD based systems appropriate BLAS and fftw libraries are
# however mandatory (whereas they are optional for Intel platforms)
#
# The makefile was tested only under Linux on Intel and AMD platforms
# the following compiler versions have been tested:
# - ifc.7.1 works stable somewhat slow but reliably
# - ifc.8.1 fails to compile the code properly
# - ifc.9.1 recommended (both for 32 and 64 bit)
# - ifc.10.1 partially recommended (both for 32 and 64 bit)
# tested build 20080312 Package ID: l_fc_p_10.1.015
# the gamma only mpi version can not be compiles
# using ifc.10.1
#
# 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
#-----------------------------------------------------------------------
#
# 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) more desirable: get an optimized BLAS
#
# the two most reliable packages around are presently:
# 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium)
# http://developer.intel.com/software/products/mkl/
# this is really excellent, if you use Intel CPU's
#
# 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD,
# around 30 GFlops on Quad core)
# Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# http://www.tacc.utexas.edu/resources/software/
#
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f90
SUFFIX=.f90

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=ifort
# 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 X.X, maybe some Red Hat distributions:

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

#-----------------------------------------------------------------------
# possible options for CPP:
# NGXhalf charge density reduced in X direction
# wNGXhalf gamma point only reduced in X direction
# avoidalloc avoid ALLOCATE if possible
# PGF90 work around some for some PGF90 / IFC bugs
# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD
# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS)
# tbdyn MD package of Tomas Bucko
#-----------------------------------------------------------------------

CPP = $(CPP_) -DHOST=\"LinuxIFC\" \
-DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \
# -DRPROMU_DGEMV -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# general fortran flags (there must a trailing blank on this line)
# byterecl is strictly required for ifc, since otherwise
# the WAVECAR file becomes huge
#-----------------------------------------------------------------------

#FLAGS = -FR -lowercase -assume byterecl
#FFLAGS=-I/lustre/softwares/intel/intel-2012-032/mkl/include/fftw -FR -lower_case -i_dynamic
#FFLAGS_F77= -i_dynamic
FFLAGS=-I/lustre/softwares/intel/intel2011/composer_xe_2011_sp1.11.339/mkl/include/fftw -FR -lower_case -i_dynamic
FFLAGS_F77= -i_dynamic
#-----------------------------------------------------------------------
# optimization
# we have tested whether higher optimisation improves performance
# -axK SSE1 optimization, but also generate code executable on all mach.
# xK improves performance somewhat on XP, and a is required in order
# to run the code on older Athlons as well
# -xW SSE2 optimization
# -axW SSE2 optimization, but also generate code executable on all mach.
# -tpp6 P3 optimization
# -tpp7 P4 optimization
#-----------------------------------------------------------------------

# ifc.9.1, ifc.10.1 recommended
OFLAG=-O3 -xAVX
OFLAG2=-O3 -xAVX
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
# VASP works fastest with the libgoto library
# so that's what we recommend
#-----------------------------------------------------------------------

# mkl.10.0
# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread
#MKLROOT=/lustre/softwares/intel/intel-2012-032/mkl/
MKLROOT=/lustre/softwares/intel/intel2011/mkl/
MKL_PATH=$(MKLROOT)/lib/intel64
MKL_FFTW_PATH=$(MKLROOT)/interfaces/fftw3xf/
# even faster for VASP Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# parallel goto version requires sometimes -libverbs
#BLAS= /opt/libs/libgoto/libgoto.so
BLAS= -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_sequential.a $(MKLROOT)/lib/intel64/libmkl_core.a $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group -lpthread -lm

# LAPACK, simplest use vasp.5.lib/lapack_double
#LAPACK= ../vasp.5.lib/lapack_double.o
LAPACK= $(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_sequential.a $(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm

# use the mkl Intel lapack
#LAPACK= -lmkl_lapack

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

LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
$(BLAS)

# options for linking, nothing is required (usually)
LINK =

#-----------------------------------------------------------------------
# fft libraries:
# VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------

FFT3D = fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available
#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
#FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /lustre/softwares/intel/intel-2012-032/mkl/interfaces/fftw3xf/libfftw3xf_intel.a
#INCS = -I$(MKLROOT)/include/fftw

#=======================================================================
# MPI section, uncomment the following lines until
# general rules and compile lines
# presently we recommend OPENMPI, since it seems to offer better
# performance than lam or mpich
#
# !!! Please do not send me any queries on how to install MPI, I will
# certainly not answer them !!!!
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi
#-----------------------------------------------------------------------

FC=mpiifort
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)
# avoidalloc avoid ALLOCATE if possible
# PGF90 work around some for some PGF90 / IFC bugs
# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD
# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS)
# tbdyn MD package of Tomas Bucko
#-----------------------------------------------------------------------

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

CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
-DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \
-DMPI_BLOCK=8000
## -DRPROMU_DGEMV -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply leave that section commented out
#-----------------------------------------------------------------------

#BLACS=$(HOME)/archives/SCALAPACK/BLACS/
#SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK

#SCA= $(SCA_)/libscalapack.a \
# $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a

#SCA=
SCA= $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_sequential.a $(MKLROOT)/lib/intel64/libmkl_core.a $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group -lpthread -lm

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

LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
$(SCA) $(BLAS)

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
#FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available
#FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /lustre/softwares/intel/intel2011/composer_xe_2011_sp1.11.339/mkl/interfaces/fftw3xf/libfftw3xf_intel.a
INCS = -I$(MKLROOT)/include/fftw
#-----------------------------------------------------------------------
# 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 xclib.o xclib_grad.o \
radial.o pseudo.o mgrid.o gridq.o ebs.o \
mkpoints.o wave.o wave_mpi.o wave_high.o \
$(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \
mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \
constrmag.o cl_shift.o relativistic.o LDApU.o \
paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o paw.o \
mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o pot.o \
dos.o elf.o tet.o tetweight.o hamil_rot.o \
steep.o chain.o dyna.o sphpro.o us.o core_rel.o \
aedens.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 \
chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \
mymath.o optengines.o internals.o hessian.o gadget.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
hamil_high.o nmr.o force.o \
pead.o mlwf.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.o davidson.o david_inner.o \
electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \
optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \
hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \
lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \
linear_optics.o linear_response.o \
setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \
ump2.o bse.o acfdt.o chi.o sydmat.o

vasp: $(SOURCE) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK)
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.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) -FR -lowercase -O2 -c $*$(SUFFIX)
fft3dlib.o : fft3dlib.F
$(CPP)
$(FC) -FR -lowercase -O1 -prefetch- -unroll0 -vec_report3 -c $*$(SUFFIX)

fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

fftw3d.o : fftw3d.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave_high.o : wave_high.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)

wave_mpi.o : wave_mpi.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave.o : wave.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

dynbr.o : dynbr.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

asa.o : asa.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)

LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

Beetest out put

./beetest "mpirun -n 16 vasp"
Beetest (0.6)

-----------------------------------| Test suite: quick |------------------------------------
Running Fe bcc spin-polarized...
* Total energy (eV)..................................................................[ OK ]
* Fermi energy (eV)..................................................................[ OK ]
* Band energy (eV)...................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Stress Tensor xx component (kPa)...................................................[ OK ]
* Stress Tensor yy component (kPa)...................................................[ OK ]
* Stress Tensor zz component (kPa)...................................................[ OK ]
* Stress Tensor xy component (kPa)...................................................[ OK ]
* Magnetic moment (uB)...............................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]

Running Cu fcc...
* Total energy (eV)..................................................................[ OK ]
* Fermi energy (eV)..................................................................[ OK ]
* Band energy (eV)...................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Stress Tensor xx component (kPa)...................................................[ OK ]
* Stress Tensor yy component (kPa)...................................................[ OK ]
* Stress Tensor zz component (kPa)...................................................[ OK ]
* Stress Tensor xy component (kPa)...................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]

Running Si cubic diamond...
* Total energy (eV)..................................................................[ OK ]
* Fermi energy (eV)..................................................................[ OK ]
* Band energy (eV)...................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Stress Tensor xx component (kPa)...................................................[ OK ]
* Stress Tensor yy component (kPa)...................................................[ OK ]
* Stress Tensor zz component (kPa)...................................................[ OK ]
* Stress Tensor xy component (kPa)...................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]

Running TiO2 rutile...
* Total energy (eV)..................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Stress Tensor xx component (kPa)...................................................[ OK ]
* Stress Tensor yy component (kPa)...................................................[ OK ]
* Stress Tensor zz component (kPa)...................................................[ OK ]
* Stress Tensor xy component (kPa)...................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]

Summary

Passed: 4
Failed: 0
Errors: 0

Status: PASSED
--------------------------------| End of test suite: quick |--------------------------------

-----------------------------------| Test suite: geoopt |-----------------------------------
Running Si (only coords)...
* Total energy (eV)..................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.................................................[ OK ]
* RMS of direct coordinate difference................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]

Running Si (only volume)...
* Total energy (eV)..................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]

Running Si (only shape)...
* Total energy (eV)..................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.................................................[ OK ]
* RMS of direct coordinate difference................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]

Running Si (everything)...
* Total energy (eV)..................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.................................................[ OK ]
* RMS of direct coordinate difference................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]

Running Si (cg)...
* Total energy (eV)..................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.................................................[ OK ]
* RMS of direct coordinate difference................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]

Summary

Passed: 5
Failed: 0
Errors: 0

Status: PASSED
-------------------------------| End of test suite: geoopt |--------------------------------

---------------------------------| Test suite: production |---------------------------------
Running Mg2Mo6S8...
* Total energy (eV)..................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]

Running SO3 molecule...
* Total energy (eV)..................................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]

Running PbO2...
* Total energy (eV)..................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]

Running Li2FeSiO4...
* Total energy (eV)..................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Magnetic moment (uB)...............................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]

Running CeO2...


* Total energy (eV)..................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR names.......................................................................[ OK ]
* POTCAR checksum....................................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]

Summary

Passed: 5
Failed: 0
Errors: 0

Status: PASSED
-----------------------------| End of test suite: production |------------------------------

Regards,

ccmsadmin
JNCASR,Bangalore,
India
www.jncasr.ac.in/ccms
<span class='smallblacktext'>[ Edited ]</span>

[support_vasp]

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP