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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi,
<div> Recently, we want to do some molecule dynamic study and use the cp calculation of quantum espresso (version 5.0.2). But there are some problems about MKL.</div>
<div> First, there is no err files in the result, but only two trace files there which are 'espresso_test.e138005' and 'espresso_test.o138005'.</div>
<div> The contents in <font size="4">'espresso_test.e138005' </font><span style="font-size: 10pt;">are :</span></div>
<div><b>/home/chem-metal-wire-transport/kwang/.bash_profile: line 5: /home/chem-metal-wire-transport/kwang: is a directory</b></div>
<div><b>MPI: On host r2i1n8, Program /export/system/software/hal/espresso/5.0.2/bin/cp.x, Rank 7, Process 4410 received signal SIGSEGV(11)</b></div>
<div><b><br>
</b></div>
<div><b><br>
</b></div>
<div><b>MPI: --------stack traceback-------</b></div>
<div><b>MPI: Attaching to program: /proc/4410/exe, process 4410</b></div>
<div><b>MPI: done.</b></div>
<div><b>MPI: done.</b></div>
<div><b>MPI: [Thread debugging using libthread_db enabled]</b></div>
<div><b>MPI: done.</b></div>
<div><b>MPI: done.</b></div>
<div><b>MPI: done.</b></div>
<div><b><br>
</b></div>
<div><b>MPI: -----stack traceback ends-----</b></div>
<div><b>MPI: On host r2i1n8, Program /export/system/software/hal/espresso/5.0.2/bin/cp.x, Rank 7, Process 4410: Dumping core on signal SIGSEGV(11) into directory /nas/data/chem-metal-wire-transport/kwang/MD6</b></div>
<div><b>MPI: MPI_COMM_WORLD rank 7 has terminated without calling MPI_Finalize()</b></div>
<div><b>MPI: aborting job</b></div>
<div><b>MPI: Received signal 11</b></div>
<div> </div>
<div><span style="font-size: 10pt;"><br>
</span></div>
<div><span style="font-size: 10pt;"> The contents in </span><span style="font-size: 10pt;">'</span><font size="4">espresso_test.o138005</font><span style="font-size: 10pt;">' are :</span></div>
<div><span style="font-size: 10pt;"><br>
</span></div>
<div>
<div><b>Short Legend and Physical Units in the Output</b></div>
<div><b> ---------------------------------------------</b></div>
<div><b> NFI [int] - step index</b></div>
<div><b> EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics</b></div>
<div><b> TEMPH [K] - Temperature of the fictitious cell dynamics</b></div>
<div><b> TEMP [K] - Ionic temperature</b></div>
<div><b> ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)</b></div>
<div><b> ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )</b></div>
<div><b> ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell</b></div>
<div><b> ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian</b></div>
<div><b><br>
</b></div>
<div><b><br>
</b></div>
<div><b><br>
</b></div>
<div><b> Wave Initialization: random initial wave-functions</b></div>
<div><b><br>
</b></div>
<div><b>MKL ERROR: Parameter 6 was incorrect on entry to DGEMV .</b></div>
<div><b><br>
</b></div>
<div><b>MKL ERROR: Parameter 6 was incorrect on entry to DGEMV .</b></div>
<div><b><br>
</b></div>
<div><b>.... (* repeated many times)</b></div>
<div><b><br>
</b></div>
<div>
<div style="font-weight: bold;">MKL ERROR: Parameter 6 was incorrect on entry to DGEMV .</div>
<div style="font-weight: bold;"><br>
</div>
<div style="font-weight: bold;">MKL ERROR: Parameter 6 was incorrect on entry to DGEMV .</div>
<div style="font-weight: bold;"> Occupation number from init</div>
<div style="font-weight: bold;"> nbnd = 14</div>
<div style="font-weight: bold;"> 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</div>
<div style="font-weight: bold;"> 2.00 2.00 2.00 2.00</div>
<div style="font-weight: bold;"><br>
</div>
<div style="font-weight: bold;"> formf: eself= 63.83076</div>
<div style="font-weight: bold;"> formf: vps(g=0)= -0.0191810 rhops(g=0)= -0.0379661</div>
<div style="font-weight: bold;"> formf: sum_g vps(g)= -0.1400390 sum_g rhops(g)= -0.7390900</div>
<div style="font-weight: bold;"> formf: vps(g=0)= -0.0234469 rhops(g=0)= -0.1138982</div>
<div style="font-weight: bold;"> formf: sum_g vps(g)= -0.0175638 sum_g rhops(g)= -2.2172699</div>
<div style="font-weight: bold;"> formf: vps(g=0)= -0.0776878 rhops(g=0)= -0.1898303</div>
<div style="font-weight: bold;"> formf: sum_g vps(g)= -0.6351924 sum_g rhops(g)= -3.6954499</div>
<div style="font-weight: bold;"><br>
</div>
<div style="font-weight: bold;">MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .</div>
<div style="font-weight: bold;"><br>
</div>
<div style="font-weight: bold;">MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .</div>
<div style="font-weight: bold;"> Delta V(G=0): 1.130056Ry, 30.750386eV</div>
<div style="font-weight: bold;"><br>
</div>
<div style="font-weight: bold;">MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .</div>
<div style="font-weight: bold;"><br>
</div>
<div style="font-weight: bold;">MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .</div>
<div style="font-weight: bold;"><br>
</div>
<div style="font-weight: bold;"><b>.... (* repeated to the end)</b></div>
<div style="font-weight: bold;"><span style="font-size: 10pt;"><br>
</span></div>
<div style="font-weight: bold;"><span style="font-size: 10pt;"><br>
</span></div>
<div style="font-weight: bold;"><span style="font-size: 10pt;">*****</span></div>
<div style="font-weight: bold;"><span style="font-size: 10pt;">Here are our input file and .sub file</span></div>
<div style="font-weight: bold;"><span style="font-size: 10pt;"><br>
</span></div>
<div style="font-weight: bold;"><span style="font-size: 10pt;">input file</span></div>
<div style="font-weight: bold;"><span style="font-size: 10pt;"><br>
</span></div>
<div>
<div><font color="#ff0000">&CONTROL</font></div>
<div><font color="#ff0000"> title = ' AB2 ',</font></div>
<div><font color="#ff0000"> calculation = 'cp',</font></div>
<div><font color="#ff0000"> restart_mode = 'from_scratch',</font></div>
<div><font color="#ff0000"> ndr = 51,</font></div>
<div><font color="#ff0000"> ndw = 51,</font></div>
<div><font color="#ff0000"> nstep = 50,</font></div>
<div><font color="#ff0000"> iprint = 10,</font></div>
<div><font color="#ff0000"> tstress = .FALSE.,</font></div>
<div><font color="#ff0000"> tprnfor = .TRUE.,</font></div>
<div><font color="#ff0000"> dt = 2.0d0,</font></div>
<div><font color="#ff0000"> etot_conv_thr = 1.d-6,</font></div>
<div><font color="#ff0000"> ekin_conv_thr = 1.d-5,</font></div>
<div><font color="#ff0000"> prefix = 'AB2_mol',</font></div>
<div><font color="#ff0000"> pseudo_dir = './',</font></div>
<div><font color="#ff0000"> outdir = './',</font></div>
<div><font color="#ff0000">/</font></div>
<div><font color="#ff0000"><br>
</font></div>
<div><font color="#ff0000">&SYSTEM</font></div>
<div><font color="#ff0000"> ibrav = 8,</font></div>
<div><font color="#ff0000"> celldm(1) = 2.855,</font></div>
<div><font color="#ff0000"> celldm(2) = 0.905,</font></div>
<div><font color="#ff0000"> celldm(3) = 0.924,</font></div>
<div><font color="#ff0000"> celldm(4) = 0.0,</font></div>
<div><font color="#ff0000"> celldm(5) = 0.0,</font></div>
<div><font color="#ff0000"> celldm(6) = 0.0,</font></div>
<div><font color="#ff0000"> nat = 16,</font></div>
<div><font color="#ff0000"> ntyp = 3,</font></div>
<div><font color="#ff0000"> ecutwfc = 25.0,</font></div>
<div><font color="#ff0000"> ecutrho = 240.0,</font></div>
<div><font color="#ff0000"> nr1b=14,</font></div>
<div><font color="#ff0000"> nr2b=14,</font></div>
<div><font color="#ff0000"> nr3b=14,</font></div>
<div><font color="#ff0000">/</font></div>
<div><font color="#ff0000"><br>
</font></div>
<div><font color="#ff0000">&ELECTRONS</font></div>
<div><font color="#ff0000"> emass = 300.d0,</font></div>
<div><font color="#ff0000"> emass_cutoff = 2.5d0,</font></div>
<div><font color="#ff0000"> orthogonalization = 'ortho',</font></div>
<div><font color="#ff0000"> ortho_max = 50,</font></div>
<div><font color="#ff0000"> maxiter = 500,</font></div>
<div><font color="#ff0000"> electron_dynamics = 'sd',</font></div>
<div><font color="#ff0000">/</font></div>
<div><font color="#ff0000"><br>
</font></div>
<div><font color="#ff0000">&IONS</font></div>
<div><font color="#ff0000"> ion_dynamics = 'none',</font></div>
<div><font color="#ff0000"> ion_temperature = 'not_controlled',</font></div>
<div><font color="#ff0000">/</font></div>
<div><font color="#ff0000"><br>
</font></div>
<div><font color="#ff0000">ATOMIC_SPECIES</font></div>
<div><font color="#ff0000"> H 1.00d0 H.pbe.UPF</font></div>
<div><font color="#ff0000"> B 10.81d0 B.pbe.UPF</font></div>
<div><font color="#ff0000"> N 14.00d0 N.pbe.UPF</font></div>
<div><font color="#ff0000"><br>
</font></div>
<div><font color="#ff0000">ATOMIC_POSITIONS (crystal)</font></div>
<div><font color="#ff0000"> H 0.1400000005960460 0.1480000019073490 0.3970000147819520 1 1 1</font></div>
<div><font color="#ff0000"> H 0.1850000023841860 0.2639999985694890 -0.1000000014901160 1 1 1</font></div>
<div><font color="#ff0000"> H 0.3599999994039541 -0.1480000019073490 0.8970000147819521 1 1 1</font></div>
<div><font color="#ff0000"> H 0.3149999976158140 -0.2639999985694890 0.3999999985098840 1 1 1</font></div>
<div><font color="#ff0000"> H 0.6400000005960460 -0.1480000019073490 0.8970000147819521 1 1 1</font></div>
<div><font color="#ff0000"> H 0.6850000023841860 -0.2639999985694890 0.3999999985098840 1 1 1</font></div>
<div><font color="#ff0000"> H -0.1400000005960460 0.1480000019073490 0.3970000147819520 1 1 1</font></div>
<div><font color="#ff0000"> H -0.1850000023841860 0.2639999985694890 -0.1000000014901160 1 1 1</font></div>
<div><font color="#ff0000"> H 0.0000000000000000 0.4530000090599060 0.3409999907016750 1 1 1</font></div>
<div><font color="#ff0000"> H 0.0000000000000000 -0.0430000014603138 -0.0599999986588955 1 1 1</font></div>
<div><font color="#ff0000"> H 0.5000000000000000 -0.4530000090599060 0.8409999907016750 1 1 1</font></div>
<div><font color="#ff0000"> H 0.5000000000000000 0.0430000014603138 0.4400000013411045 1 1 1</font></div>
<div><font color="#ff0000"> B 0.0000000000000000 0.1850000023841860 0.0000000000000000 1 1 1</font></div>
<div><font color="#ff0000"> B 0.5000000000000000 -0.1850000023841860 0.5000000000000000 1 1 1</font></div>
<div><font color="#ff0000"> N 0.0000000000000000 0.2349999994039540 0.3140000104904170 1 1 1</font></div>
<div><font color="#ff0000"> N 0.5000000000000000 -0.2349999994039540 0.8140000104904169 1 1 1</font></div>
<div style="font-size: 10pt; font-weight: bold;"><br>
</div>
</div>
<div style="font-weight: bold;"><span style="font-size: 10pt;">Here is our .sub file</span></div>
<div><br>
</div>
<div>
<div><font color="#ff0000">#!/bin/bash</font></div>
<div><font color="#ff0000"><br>
</font></div>
<div><font color="#ff0000">#PBS -V</font></div>
<div><font color="#ff0000">#PBS -l nodes=1:ppn=8</font></div>
<div><font color="#ff0000">#PBS -l walltime=00:10:00</font></div>
<div><font color="#ff0000">#PBS -N espresso_test</font></div>
<div><font color="#ff0000"><br>
</font></div>
<div><font color="#ff0000">cd $PBS_O_WORKDIR/</font></div>
<div><font color="#ff0000"><br>
</font></div>
<div><font color="#ff0000">. enable_hal_mpi.sh</font></div>
<div><font color="#ff0000"><br>
</font></div>
<div><font color="#ff0000">mpirun $MPI_HOSTS cp.x -in AB2_mol.in</font></div>
</div>
<div><br>
</div>
<div>Here are the problems, can you please give us any advises. Thank you very much.</div>
<div>Best wishes</div>
<div><br>
</div>
<div><br>
</div>
<div>KUN</div>
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