Dear Dr. Mitsuaki Kawamura, Thank you very much for your quick response.
I will try your suggestion and get back to you. Thanking you. On Tue, Apr 25, 2017 at 10:12 AM, Mitsuaki Kawamura < mkawam...@issp.u-tokyo.ac.jp> wrote: > Dear Dr. P.V.SREENIVASA REDDY > > The tetrahedron method in the DFPT calculation works only together with > the "New XML I/O" module. > However this I/O module is not activated in the default configuration. > Therefore, please build QE as > $ ./configure --enable-xml > $ make > I am sorry for my too short information in the previous e-mail. > > Activation of the new XML I/O will become the default setting in the next > version which will be released sooner or later. > > Best regards, > Mitsuaki Kawamura > > -- > ------------------------------------------------------ > Dr. Mitsuaki Kawamura > Software Advancement Team > Supercomputer Section > Materials Design and Characterization Laboratory > The Institute for Solid State Physics, Kashiwa, Japan > e-mail : mkawam...@issp.u-tokyo.ac.jp > ------------------------------------------------------ > > From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On > Behalf Of Peram sreenivasa reddy > Sent: Tuesday, April 25, 2017 1:07 PM > To: PWSCF Forum <pw_forum@pwscf.org> > Subject: [Pw_forum] Reg: error while running tetra_example in PHonon > examples in 6.1 version > > Dear PWSCF, > I am trying new 6.1 version of PWSCF for phonon calculations. > I am trying to run the examples inside PHonon/tetra_example for aluminium. > Here i am giving my complete input. > > #!/bin/bash > #PBS -N teat_al > #PBS -q workq > #PBS -l select=1:ncpus=1:mpiprocs=16:ompthreads=1 > > DEVICE="mlx4_0" #connectX3 > PORT="1" > > # FCA > #export OMPI_MCA_coll_fca_enable="1" > #export OMPI_MCA_coll_fca_np="0" > #FCAOPTIONS="-x fca_ib_dev_name=${DEVICE}" > > > export OMPI_MCA_btl_openib_if_include="${DEVICE}:${PORT}" > export OMPI_MCA_mpi_paffinity_alone="1" > export OMPI_MCA_rmaps_base_schedule_policy="slot" > export OMPI_MCA_btl_openib_use_message_coalescing="1" > export OMPI_MCA_rmaps_base_dist_hca="${DEVICE}:${PORT}" > export OMPI_MCA_btl="self,openib,sm" > > # MXM > export OMPI_MCA_pml="cm" > export OMPI_MCA_mtl="mxm" > export OMPI_MCA_mtl_mxm_np="0" > > MXMOPTIONS="-x MXM_RDMA_PORTS=${DEVICE}:${PORT}" > MXMOPTIONS="$MXMOPTIONS -x MXM_TLS=ud,shm,self -x > MXM_SHM_RNDV_THRESH=32768 -x KMP_BLOCKTIME=0" > > cd $PBS_O_WORKDIR > > cat $PBS_NODEFILE | sort > hostfile.pbs > cat $PBS_NODEFILE | sort -u > nodefile.pbs > sed -e "s/.bmc.pdb.local//g" -i nodefile.pbs > HOSTFILE=nodefile.pbs > > PPN=1 > TMP_DIR=/home/kanchana/sreenivas/pwscf/SnP/PH_test_ > with_6.1/tetra_example/test1/TMP > mpirun=/opt/apps/openmpi/intel/bin/mpirun > exe_pw=/home/kanchana/QE_6.1/qe-6.1/bin/pw.x > exe_ph=/home/kanchana/QE_6.1/qe-6.1/bin/ph.x > exe_dy=/home/kanchana/QE_6.1/qe-6.1/bin/dynmat.x > exe_al2f=/home/kanchana/QE_6.1/qe-6.1/bin/alpha2f.x > number_of_cores=1 > > > # > # SCF at k-mesh good enough for phonons > # > cat > al.scf.in << EOF > &CONTROL > calculation = 'scf' , > prefix='aluminum', > pseudo_dir = '/opt/apps/pseudo', > outdir='$TMP_DIR/' > / > &SYSTEM > ibrav = 2, > celldm(1) = 7.628216862d0, > nat = 1, > ntyp = 1, > ecutwfc = 40.0 , > ecutrho = 150 , > occupations = 'tetrahedra_opt' , > / > &ELECTRONS > / > ATOMIC_SPECIES > Al 26.98000 Al.pbe-n-rrkjus_psl.0.1.UPF > ATOMIC_POSITIONS alat > Al 0.000000000 0.000000000 0.000000000 > K_POINTS automatic > 8 8 8 0 0 0 > EOF > time -p ${mpirun} --bind-to core -n $number_of_cores --map-by > ppr:$PPN:node \ > -x MLX5_SINGLE_THREADED=1 \ > -x MLX5_STALL_NUM_LOOP=0 ${MXMOPTIONS} > ${FCAOPTIONS} \ > ${exe_pw} -input al.scf.in > al.scf.out 2>&1 > > # > # Phonon calculation > # > cat > al.ph.in << EOF > Al phonon > &INPUTPH > prefix = 'aluminum', > outdir = '$TMP_DIR/', > fildyn = 'al.dyn' > fildvscf = 'dv', > fildrho = 'drho', > ldisp = .true., > lshift_q = .true., > nq1 = 2, > nq2 = 2, > nq3 = 2, > / > EOF > > time -p ${mpirun} --bind-to core -n $number_of_cores --map-by > ppr:$PPN:node \ > -x MLX5_SINGLE_THREADED=1 \ > -x MLX5_STALL_NUM_LOOP=0 ${MXMOPTIONS} > ${FCAOPTIONS} \ > ${exe_ph} -input al.ph.in > al.ph.out 2>&1 > > # > # Electron-phonon calculation > # > cat > al.elph.in << EOF > Al electron-phonon > &INPUTPH > prefix = 'aluminum', > outdir = '$TMP_DIR/', > fildyn = 'al.dyn' > fildvscf = 'dv', > fildrho = 'drho', > ldisp = .true., > lshift_q = .true., > nq1 = 4, > nq2 = 4, > nq3 = 4, > electron_phonon = "lambda_tetra" > nk1 = 16, > nk2 = 16, > nk3 = 16, > / > EOF > time -p ${mpirun} --bind-to core -n $number_of_cores --map-by > ppr:$PPN:node \ > -x MLX5_SINGLE_THREADED=1 \ > -x MLX5_STALL_NUM_LOOP=0 ${MXMOPTIONS} > ${FCAOPTIONS} \ > ${exe_ph} -input al.elph.in > al.elph.out 2>&1 > > > # > # Eliashberg function > # > cat > lambda.in << EOF > &input > ne = 500, > ltetra = 2, > fildyn = "al.dyn", > mustar = 0.1, > prefix = "$TMP_DIR/aluminum", > / > EOF > time -p ${mpirun} --bind-to core -n $number_of_cores --map-by > ppr:$PPN:node \ > -x MLX5_SINGLE_THREADED=1 \ > -x MLX5_STALL_NUM_LOOP=0 ${MXMOPTIONS} > ${FCAOPTIONS} \ > ${exe_al2f} -input lambda.in > lambda.out 2>&1 > ---------------------------- > it works fine for pw.x and it created al.scf.out file. But when it came to > run al.ph.in file it is giving error like bellow. > > > Program PHONON v.6.1 (svn rev. 13369) starts on 25Apr2017 at 9:25:11 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org", > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 1 processors > > Reading data from directory: > /home/kanchana/sreenivas/pwscf/SnP/PH_test_with_6.1/ > tetra_example/test1/TMP/aluminum.save > > Info: using nr1, nr2, nr3 values from input > > Info: using nr1, nr2, nr3 values from input > MXM: Got signal 11 (Segmentation fault) > ==== backtrace ==== > 0 /lib64/libc.so.6(+0x32920) [0x2adc149bd920] > 1 /home/kanchana/QE_6.1/qe-6.1/bin/ph.x() [0x8f8b0d] > 2 /home/kanchana/QE_6.1/qe-6.1/bin/ph.x() [0x6c1add] > 3 /home/kanchana/QE_6.1/qe-6.1/bin/ph.x() [0x6be3ec] > 4 /home/kanchana/QE_6.1/qe-6.1/bin/ph.x() [0x6c9aa3] > 5 /home/kanchana/QE_6.1/qe-6.1/bin/ph.x() [0x48617b] > 6 /home/kanchana/QE_6.1/qe-6.1/bin/ph.x() [0x40f5b9] > 7 /home/kanchana/QE_6.1/qe-6.1/bin/ph.x() [0x40f53c] > 8 /lib64/libc.so.6(__libc_start_main+0xfd) [0x2adc149a9cdd] > 9 /home/kanchana/QE_6.1/qe-6.1/bin/ph.x() [0x40f439] > =================== > -------------------------------------------------------------------------- > mpirun noticed that process rank 0 with PID 25670 on node compute0 exited > on signal 11 (Segmentation fault). > -------------------------------------------------------------------------- > it seems to be fail to read the previous output files from TMP folder. > I am using the same input as given in the example. but still getting > errors. > Please suggest any suggestions? > > Thanking you. > > > > > -- > P.V.SREENIVASA REDDY > Research Scholar > Department of Physics > Indian Institute of Technology > Hyderabad > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad*
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