Dear Cheung, do not use the public version of QE-GPU 14.x for spin magnetization calculation. I am aware of this problem that appear in some corner cases since a while but the code does not automatically warn people they are running using an unsupported feature. Maybe in the future unsupported feature need to trigger an explicit ABORT to warn users.
Use the CPU version for now, the problem will be fixed soon. F On Aug 3, 2015, at 6:58 PM, Cheung, Samson H. (ARC-TN)[Computer Sciences Corporation] <samson.h.che...@nasa.gov> wrote: > Sorry, I have not finished the email!! > Let me continue: > > > pw_cpu.out: > Magnetic moment per site: > atom: 1 charge: 1.6134 magn: -0.0000 constr: 0.0000 > atom: 2 charge: 1.6136 magn: 0.0000 constr: 0.0000 > atom: 3 charge: 1.6135 magn: -0.0000 constr: 0.0000 > atom: 4 charge: 1.6136 magn: -0.0000 constr: 0.0000 > … > > pw_gpu.out: > Magnetic moment per site: > atom: 1 charge: 2.0472 magn: -0.7654 constr: 0.0000 > atom: 2 charge: 2.0434 magn: -0.7580 constr: 0.0000 > atom: 3 charge: 2.0454 magn: -0.7623 constr: 0.0000 > atom: 4 charge: 2.0426 magn: -0.7574 constr: 0.0000 > … > > Do you have any theory about the numerical difference between the CPU and GPU > case? > Many thanks!! > > ~Samson > > > From: "Cheung, Samson H. (ARC-TN)[Computer Sciences Corporation]" > <samson.h.che...@nasa.gov> > Date: Monday, August 3, 2015 at 10:56 AM > To: "spiga.fili...@gmail.com" <spiga.fili...@gmail.com> > Cc: "pw_forum@pwscf.org" <pw_forum@pwscf.org> > Subject: Numeric of > > > > > I downloaded GRIR443 case from > http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=36 > > The way I compile the CPU case is follow: > %> setenv FC ifort > %> setenv LDFLAGS -lmpi > %> setenv CC icc > %> setenv FCFLAGS "-O3 -axCORE-AVX2 -xSSE4.2 -assume byterecl" > %> ./configure --prefix=/nobackup/scheung/espresso LIBDIRS="-mkl" > > The way I get and compile the GPU add-on is follow: > %> wget https://github.com/fspiga/QE-GPU/archive/v14.10.0.tar.gz > %> tar zxvf v14.10.0.tar.gz > %> mv QE-GPU-14.10.0/GPU espresso-5.1.2/ > %> cd espresso-5.1.2/GPU/ > %> module load cuda/6.5 > %> cd GPU/ > %> ./configure --enable-parallel --enable-openmp --enable-cuda > --with-gpu-arch=sm_35 --with-cuda-dir=/nasa/cuda/6.5 --without-magma > --with-phigemm --without-scalapack > %> cd .. > %> make -f Makefile.gpu -j4 pw-gpu > > > The way I ran the codes is follow: > mpiexec -np 80 ./pw-gpu.x -input grir443.in > pw_gpu.out > mpiexec -np 80 ./pw.x -input grir443.in > pw_cpu.out > > However, I see the differences between the numeric reported from pw_gpu.out > and pw_cpu.out: > > pw_cpu.out: > Magnetic moment per site: > atom: 1 charge: 1.6134 magn: -0.0000 constr: 0.0000 > atom: 2 charge: 1.6136 magn: 0.0000 constr: 0.0000 > atom: 3 charge: 1.6135 magn: -0.0000 constr: 0.0000 > atom: 4 charge: 1.6136 magn: -0.0000 constr: 0.0000 > > > -- Mr. Filippo SPIGA, M.Sc. Quantum ESPRESSO Foundation http://fspiga.github.io ~ skype: filippo.spiga ***** Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission." _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
