[QE-users] 'Cholesky failed in aceupdate.' when using npools

Lars Blumenthal lars.blumenthal11 at imperial.ac.uk
Wed May 30 16:18:36 CEST 2018


Sure, I attached it to this email.

Best wishes,

Lars


On 30/05/18 15:12, Azadi, Sam wrote:
> Lars—
>
> Would you share your make.inc file for other users of QE on ARCHER?
> Best, Sam
> ——
> Sam Azadi
> Imperial College London
>
>> On 30 May 2018, at 14:49, Lars Blumenthal 
>> <lars.blumenthal11 at imperial.ac.uk 
>> <mailto:lars.blumenthal11 at imperial.ac.uk>> wrote:
>>
>> This is for future reference: With Paolo's help, I found out that I 
>> had to recompile QE.
>> At first I was running the pwscf v.6.1 that was precompiled on ARCHER 
>> and in that case the parallelisation over k-points didn't work when 
>> using hybrid functionals.
>> However, it does work with the pwscf version (also v.6.1) I compiled 
>> myself.
>>
>> Many thanks to Paolo and best wishes,
>>
>> Lars
>> PhD Student
>> EPSRC Centre for Doctoral Training on Theory and Simulation of Materials
>> Imperial College London
>>
>>
>> On 30/05/18 12:36, Paolo Giannozzi wrote:
>>> I made a quick test on a reduced version of your job and found no 
>>> problems, but the original job requires a larger machine and I have 
>>> no time to work on it now.
>>>
>>> Paolo
>>>
>>> On Wed, May 30, 2018 at 11:58 AM, Lars Blumenthal 
>>> <lars.blumenthal11 at imperial.ac.uk 
>>> <mailto:lars.blumenthal11 at imperial.ac.uk>> wrote:
>>>
>>>     Does anyone have any advice/feedback?
>>>
>>>     Many thanks,
>>>
>>>     Lars
>>>     PhD Student
>>>     EPSRC Centre for Doctoral Training on Theory and Simulation of
>>>     Materials
>>>     Imperial College London
>>>
>>>
>>>     On 25/05/18 17:03, Lars Blumenthal wrote:
>>>>     Hi everyone,
>>>>
>>>>     I am trying to do scf calculations using the HSE functional
>>>>     with PWSCF v.6.1 (svn rev. 13369).
>>>>
>>>>     When I don't use parallelisation over k-points, i.e. when I
>>>>     don't specify npools, the calculation runs successfully.
>>>>     However, as soon as I try to make use of npools, the
>>>>     calculation crashes with:
>>>>
>>>>     DPOTRF exited with INFO= 7
>>>>     Error in routine DPOTRF (1):
>>>>     Cholesky failed in aceupdate.
>>>>
>>>>     I have attached the corresponding output file. Previously I
>>>>     have had the same issue with another compound but in that case
>>>>     npools = 2 actually did work and it only crashed with the above
>>>>     error when npools > 2. So it's not necessarily that the
>>>>     parallelisation with npools doesn't work at all.
>>>>
>>>>     Not using the ACE algorithm makes the calculation painfully
>>>>     slow so I'd like to avoid that. Do you have any advice on how
>>>>     to optimise the parallelisation of hybrid DFT calculations in
>>>>     general?
>>>>
>>>>     Many thanks and best wishes,
>>>>
>>>>     Lars Blumenthal
>>>>     PhD Student
>>>>     EPSRC Centre for Doctoral Training on Theory and Simulation of
>>>>     Materials
>>>>     Imperial College London
>>>>
>>>>
>>>>
>>>>     _______________________________________________
>>>>     users mailing list
>>>>     users at lists.quantum-espresso.org
>>>>     <mailto:users at lists.quantum-espresso.org>
>>>>     https://lists.quantum-espresso.org/mailman/listinfo/users
>>>>     <https://lists.quantum-espresso.org/mailman/listinfo/users>
>>>
>>>
>>>     _______________________________________________
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>>>
>>>
>>>
>>>
>>> -- 
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>>
>>>
>>>
>>> _______________________________________________
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>>> users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
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# make.inc.  Generated from make.inc.in by configure.

# compilation rules

.SUFFIXES :
.SUFFIXES : .o .c .f .f90

# most fortran compilers can directly preprocess c-like directives: use
# 	$(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# 	$(CPP) $(CPPFLAGS) $< -o $*.F90
#	$(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!

.f90.o:
	$(MPIF90) $(F90FLAGS) -c $<

# .f.o and .c.o: do not modify

.f.o:
	$(F77) $(FFLAGS) -c $<

.c.o:
	$(CC) $(CFLAGS)  -c $<



# Top QE directory, useful for locating libraries,  linking QE with plugins
# The following syntax should always point to TOPDIR:
TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST))))
# if it doesn't work, uncomment the following line (edit if needed):

# TOPDIR = /work/e547/e547/lars2/Quantum_Espresso/qe_6.1.0

# DFLAGS  = precompilation options (possible arguments to -D and -U)
#           used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
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# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas

# MANUAL_DFLAGS  = additional precompilation option(s), if desired
#                  BEWARE: it does not work for IBM xlf! Manually edit FDFLAGS
MANUAL_DFLAGS  =
DFLAGS         =  -D__DFTI -D__MPI -D__SCALAPACK
FDFLAGS        = $(DFLAGS) $(MANUAL_DFLAGS)

# IFLAGS = how to locate directories with *.h or *.f90 file to be included
#          typically -I../include -I/some/other/directory/
#          the latter contains .e.g. files needed by FFT libraries

IFLAGS         = -I$(TOPDIR)/include -I../include/ -I/opt/intel/mkl/include

# MOD_FLAGS = flag used by f90 compiler to locate modules
# Each Makefile defines the list of needed modules in MODFLAGS

MOD_FLAG      = -I

# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS

MPIF90         = ftn
#F90           = ifort
CC             = cc
F77            = ftn

# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS

CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)

# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax

CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS         = -O2 -assume byterecl -g -traceback

# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack

FFLAGS_NOOPT   = -O0 -assume byterecl -g -traceback

# compiler flag needed by some compilers when the main program is not fortran
# Currently used for Yambo

FFLAGS_NOMAIN   = -nofor_main

# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty

LD             = ftn
LDFLAGS=-static -I/opt/intel/composer_xe_2013_sp1.4.211/mkl/include/  -I/opt/intel/composer_xe_2013_sp1.4.211/mkl/include/intel64/lp64/
LD_LIBS        = 

# External Libraries (if any) : blas, lapack, fft, MPI

# If you have nothing better, use the local copy via "--with-netlib" :
# BLAS_LIBS = /your/path/to/espresso/LAPACK/blas.a
# BLAS_LIBS_SWITCH = internal

BLAS_LIBS=/opt/intel/composer_xe_2013_sp1.4.211/mkl/lib/intel64/libmkl_sequential.a /opt/intel/composer_xe_2013_sp1.4.211/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group
BLAS_LIBS_SWITCH = external

# If you have nothing better, use the local copy via "--with-netlib" :
# LAPACK_LIBS = /your/path/to/espresso/LAPACK/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order

LAPACK_LIBS=/opt/intel/composer_xe_2013_sp1.4.211/mkl/lib/intel64/libmkl_intel_lp64.a /opt/intel/composer_xe_2013_sp1.4.211/mkl/lib/intel64/libmkl_core.a
LAPACK_LIBS_SWITCH = external

SCALAPACK_LIBS=/opt/intel/composer_xe_2013_sp1.4.211/mkl/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group

# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)

FFT_LIBS       = 

# HDF5
HDF5_LIB = 

# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)

MPI_LIBS       = 

# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS

MASS_LIBS      = 

# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv

AR             = ar
ARFLAGS        = ruv

# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo

RANLIB         = ranlib

# all internal and external libraries - do not modify

FLIB_TARGETS   = all

LIBOBJS        = $(TOPDIR)/clib/clib.a $(TOPDIR)/iotk/src/libiotk.a
LIBS           = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIB) $(LD_LIBS)

# wget or curl - useful to download from network
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# Install directory - not currently used
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