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<span style="font-size: 10pt;">Hi all,</span><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;">I have got the following error during SCF run:</div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div><div>pw.x 00000000007D4840 mp_global_mp_mp_s 79 mp_global.f90</div><div>pw.x 0000000000410D6E MAIN__ 23 pwscf.f90</div><div>pw.x 0000000000410CF6 Unknown Unknown Unknown</div><div>libc.so.6 0000003A9541ED1D Unknown Unknown Unknown</div><div>pw.x 0000000000410BE9 Unknown Unknown Unknown</div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div>Image PC Routine Line Source</div><div>pw.x 0000000000C3F439 Unknown Unknown Unknown</div><div>pw.x 0000000000C3DD0E Unknown Unknown Unknown</div><div>pw.x 0000000000BEFB12 Unknown Unknown Unknown</div><div>pw.x 0000000000B6C178 Unknown Unknown Unknown</div
><div>pw.x 0000000000B723DB Unknown Unknown Unknown</div><div>libpthread.so.0 0000003A95C0F710 Unknown Unknown Unknown</div><div>libmpi.so.1 00002BA440810DF9 Unknown Unknown Unknown</div><div>pw.x 0000000000B46F24 Unknown Unknown Unknown</div><div>pw.x 0000000000B3F028 Unknown Unknown Unknown</div><div>pw.x 0000000000B3EA1F Unknown Unknown Unknown</div><div>pw.x 00000000007D2FDE mp_diag_mp_mp_sta 76 mp_diag.f90</div><div>pw.x 00000000007D4840 mp_global_mp_mp_s 79 mp_global.f90</div><div>pw.x 0000000000410D6E MAIN__ 23 pwscf.f90</div><div>pw.x 0000000000410CF6 Unknown Unknown Unknown</div><div>libc.so.6 0000003A9541ED1D Unknown Unknown Unknown</div><div>pw.x 0000000000410BE9 Unknown Unknown Unknown</div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div>Image &nb
sp; PC Routine Line Source</div><div>pw.x 0000000000C3F439 Unknown Unknown Unknown</div><div>pw.x 0000000000C3DD0E Unknown Unknown Unknown</div><div>pw.x 0000000000BEFB12 Unknown Unknown Unknown</div><div>pw.x 0000000000B6C178 Unknown Unknown Unknown</div><div>pw.x 0000000000B723DB Unknown Unknown Unknown</div><div>libpthread.so.0 0000003A95C0F710 Unknown Unknown Unknown</div><div>libmpi.so.1 00002BA043337DF9 Unknown Unknown Unknown</div><div>pw.x 0000000000B46F24 Unknown Unknown Unknown</div><div>pw.x 0000000000B3F028 Unknown Unknown Unknown</div><div>pw.x 0000000000B3EA1F Unknown Unknown Unknown</div><div>pw.x 00000000007D2FDE mp_diag_mp_mp_sta 76 mp_diag.f90</div><div>pw.x 00000000007D4840 mp_
global_mp_mp_s 79 mp_global.f90</div><div>pw.x 0000000000410D6E MAIN__ 23 pwscf.f90</div><div>pw.x 0000000000410CF6 Unknown Unknown Unknown</div><div>libc.so.6 0000003A9541ED1D Unknown Unknown Unknown</div><div>pw.x 0000000000410BE9 Unknown Unknown Unknown</div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div>Image PC Routine Line Source</div><div>pw.x 0000000000C3F439 Unknown Unknown Unknown</div><div>pw.x 0000000000C3DD0E Unknown Unknown Unknown</div><div>pw.x 0000000000BEFB12 Unknown Unknown Unknown</div><div>pw.x 0000000000B6C178 Unknown Unknown Unknown</div><div>pw.x 0000000000B723DB Unknown Unknown Unknown</div><div>libpthread.so.0 0000003A95C0F710 Unknown Unknown Unknown</div><div>libmpi.so.1 00002
ADA0E1F7DF9 Unknown Unknown Unknown</div><div>pw.x 0000000000B46F24 Unknown Unknown Unknown</div><div>pw.x 0000000000B3F028 Unknown Unknown Unknown</div><div>pw.x 0000000000B3EA1F Unknown Unknown Unknown</div><div>pw.x 00000000007D2FDE mp_diag_mp_mp_sta 76 mp_diag.f90</div><div>pw.x 00000000007D4840 mp_global_mp_mp_s 79 mp_global.f90</div><div>pw.x 0000000000410D6E MAIN__ 23 pwscf.f90</div><div>pw.x 0000000000410CF6 Unknown Unknown Unknown</div><div>libc.so.6 0000003A9541ED1D Unknown Unknown Unknown</div><div>pw.x 0000000000410BE9 Unknown Unknown Unknown</div><div>"qe_test.e846" 144L, 11000C </div></div><div><br></div><div><br></div><div><br></div><div><br></div><div>plz anyone let me know how can I overcome this error? Is this related with installation of QE?</div><div><br></div><div>My input file and Qscript command ar
e as follows:</div><div><br></div><div><div>&control</div><div>calculation = 'scf'</div><div>restart_mode = 'from_scratch'</div><div>pseudo_dir = '/uhome/p032bmd/QE/sangminpark/pseudopotential/'</div><div>outdir = '/uhome/p032bmd/QE/sangminpark'</div><div>/</div><div>&system</div><div>ibrav = 2</div><div>celldm(1) = 4.247</div><div>celldm(3) = 16.0</div><div>nat = 9</div><div>ntyp = 1</div><div>ecutwfc = 22.0</div><div>/</div><div>&electrons</div><div>/</div><div>ATOMIC_SPECIES</div><div>Be 1.0 Be.pbe-rrkjus.UPF</div><div>ATOMIC_POSITIONS alat</div><div>Be 0.000000000 -0.288675135 4.359667099</div><div>Be 0.000000000 0.288675135 3.548485449</div><div>Be 0.000000000 -0.288675135 2.754655986</div><div>Be 0.000000000 0.2886755135 1.965554700</div><div>Be 0.000000000 0.288675135 1.965554700</div><div>Be 0.000000000 -0.288675135 1.178901500</div><div>Be 0.000000000 0.288675135 0.392919700</div><div>Be 0.000000000 -0.288675135 -0.392919700</div><div>Be 0.000000000 0.2886755135 -1.178901500</div><div>Be 0.000000000 -0.288675135 -1.965554700</div><div>Be 0.000000000 0.288675135 -2.754655986</div><div>Be 0.000000000 -0.288675135 3.548485449</div><div>
Be 0.000000000 0.288675135 -4.359667099</div><div>K-POINTS automatic</div><div>15 15 1 0 0 0</div><div><br></div></div><div><br></div><div>Qscript:</div><div><br></div><div><div>#/bin/bash</div><div><br></div><div>#$ -pe leopard-normal 8</div><div>#$ -q leopard-normal.q</div><div># Job title and working shell</div><div>#$ -N qe_test</div><div>#$ -l h_rt=168:00:00</div><div>#$ -S /bin/bash</div><div>#$ -cwd</div><div><br></div><div># needs in</div><div># $NSLOTS</div><div># the number of tasks to be used</div><div># $TMPDIR/machines</div><div># a valid machiche file to be passed to mpirun</div><div># enables $TMPDIR/rsh to catch rsh calls if available</div><div><br></div><div>. /etc/profile</div><div>####module load compat-openmpi-x86_64</div><div>#module load mpi/gcc-4.4/openmpi-1.8.1</div><div>#PW=/uhome/p032bmd/QE/5.0.2/bin/pw.x</div><div><br></div><div>module load intel/intel-14.0</div><div>module load intel/mkl-14.0</div><div>module load mpi/intel-14.0/openmpi-1.8.1</div><div>module load qe/5.1.1</div><div><br></div><div>mpirun -machinefile $TMPDIR/machines -np $NSLOTS pw.x < Be_pw.in > Output</div><div><br></div></div><div><br></div><div><br></div><div>Regards</div><div>Mahesh</div><div>UNIST</div>
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