[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
>>>>
>>>>
>>>>
>>>> _______________________________________________
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>>>
>>>
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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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>>
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# make.inc. Generated from make.inc.in by configure.
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90
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# $(MPIF90) $(F90FLAGS) -c $<
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.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
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TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST))))
# if it doesn't work, uncomment the following line (edit if needed):
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MANUAL_DFLAGS =
DFLAGS = -D__DFTI -D__MPI -D__SCALAPACK
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# and to specify the location of MPI libraries in MPI_LIBS
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#F90 = ifort
CC = cc
F77 = ftn
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# if needed (see the compilation rules above)
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CPP = cpp
CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)
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F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -O2 -assume byterecl -g -traceback
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FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback
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FFLAGS_NOMAIN = -nofor_main
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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/
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# BLAS_LIBS = /your/path/to/espresso/LAPACK/blas.a
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# LAPACK_LIBS = /your/path/to/espresso/LAPACK/lapack.a
# LAPACK_LIBS_SWITCH = internal
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# 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
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FFT_LIBS =
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MPI_LIBS =
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RANLIB = ranlib
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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)
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