[Q-e-developers] the QS problem about MKL
Paolo Giannozzi
paolo.giannozzi at uniud.it
Thu Dec 12 22:33:15 CET 2013
Your input data is likely wrong. I think that you
supplied celldm(1) in A, but it should be a.u..
With celldm(1)=5.395 I don't see anything obviously
wrong
P.
On Thu, 2013-12-12 at 16:21 +0000, Kun Wang wrote:
> Hi,
> 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.
> First, there is no err files in the result, but only two trace
> files there which are 'espresso_test.e138005' and
> 'espresso_test.o138005'.
> The contents in 'espresso_test.e138005' are :
> /home/chem-metal-wire-transport/kwang/.bash_profile: line
> 5: /home/chem-metal-wire-transport/kwang: is a directory
> MPI: On host r2i1n8,
> Program /export/system/software/hal/espresso/5.0.2/bin/cp.x, Rank 7,
> Process 4410 received signal SIGSEGV(11)
>
>
>
>
> MPI: --------stack traceback-------
> MPI: Attaching to program: /proc/4410/exe, process 4410
> MPI: done.
> MPI: done.
> MPI: [Thread debugging using libthread_db enabled]
> MPI: done.
> MPI: done.
> MPI: done.
>
>
> MPI: -----stack traceback ends-----
> 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
> MPI: MPI_COMM_WORLD rank 7 has terminated without calling
> MPI_Finalize()
> MPI: aborting job
> MPI: Received signal 11
>
>
>
> The contents in 'espresso_test.o138005' are :
>
>
> Short Legend and Physical Units in the Output
> ---------------------------------------------
> NFI [int] - step index
> EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic
> dynamics
> TEMPH [K] - Temperature of the fictitious cell dynamics
> TEMP [K] - Ionic temperature
> ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
> ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
> ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
> ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
>
>
>
>
>
>
> Wave Initialization: random initial wave-functions
>
>
> MKL ERROR: Parameter 6 was incorrect on entry to DGEMV .
>
>
> MKL ERROR: Parameter 6 was incorrect on entry to DGEMV .
>
>
> .... (* repeated many times)
>
>
> MKL ERROR: Parameter 6 was incorrect on entry to DGEMV .
>
>
> MKL ERROR: Parameter 6 was incorrect on entry to DGEMV .
> Occupation number from init
> nbnd = 14
> 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
> 2.00 2.00 2.00 2.00
>
>
> formf: eself= 63.83076
> formf: vps(g=0)= -0.0191810 rhops(g=0)= -0.0379661
> formf: sum_g vps(g)= -0.1400390 sum_g rhops(g)= -0.7390900
> formf: vps(g=0)= -0.0234469 rhops(g=0)= -0.1138982
> formf: sum_g vps(g)= -0.0175638 sum_g rhops(g)= -2.2172699
> formf: vps(g=0)= -0.0776878 rhops(g=0)= -0.1898303
> formf: sum_g vps(g)= -0.6351924 sum_g rhops(g)= -3.6954499
>
>
> MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
>
>
> MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
> Delta V(G=0): 1.130056Ry, 30.750386eV
>
>
> MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
>
>
> MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
>
>
> .... (* repeated to the end)
>
>
>
>
> *****
> Here are our input file and .sub file
>
>
> input file
>
>
> &CONTROL
> title = ' AB2 ',
> calculation = 'cp',
> restart_mode = 'from_scratch',
> ndr = 51,
> ndw = 51,
> nstep = 50,
> iprint = 10,
> tstress = .FALSE.,
> tprnfor = .TRUE.,
> dt = 2.0d0,
> etot_conv_thr = 1.d-6,
> ekin_conv_thr = 1.d-5,
> prefix = 'AB2_mol',
> pseudo_dir = './',
> outdir = './',
> /
>
>
> &SYSTEM
> ibrav = 8,
> celldm(1) = 2.855,
> celldm(2) = 0.905,
> celldm(3) = 0.924,
> celldm(4) = 0.0,
> celldm(5) = 0.0,
> celldm(6) = 0.0,
> nat = 16,
> ntyp = 3,
> ecutwfc = 25.0,
> ecutrho = 240.0,
> nr1b=14,
> nr2b=14,
> nr3b=14,
> /
>
>
> &ELECTRONS
> emass = 300.d0,
> emass_cutoff = 2.5d0,
> orthogonalization = 'ortho',
> ortho_max = 50,
> maxiter = 500,
> electron_dynamics = 'sd',
> /
>
>
> &IONS
> ion_dynamics = 'none',
> ion_temperature = 'not_controlled',
> /
>
>
> ATOMIC_SPECIES
> H 1.00d0 H.pbe.UPF
> B 10.81d0 B.pbe.UPF
> N 14.00d0 N.pbe.UPF
>
>
> ATOMIC_POSITIONS (crystal)
> H 0.1400000005960460 0.1480000019073490 0.3970000147819520 1 1
> 1
> H 0.1850000023841860 0.2639999985694890 -0.1000000014901160 1 1
> 1
> H 0.3599999994039541 -0.1480000019073490 0.8970000147819521 1 1
> 1
> H 0.3149999976158140 -0.2639999985694890 0.3999999985098840 1 1
> 1
> H 0.6400000005960460 -0.1480000019073490 0.8970000147819521 1 1
> 1
> H 0.6850000023841860 -0.2639999985694890 0.3999999985098840 1 1
> 1
> H -0.1400000005960460 0.1480000019073490 0.3970000147819520 1 1
> 1
> H -0.1850000023841860 0.2639999985694890 -0.1000000014901160 1 1
> 1
> H 0.0000000000000000 0.4530000090599060 0.3409999907016750 1 1
> 1
> H 0.0000000000000000 -0.0430000014603138 -0.0599999986588955 1 1
> 1
> H 0.5000000000000000 -0.4530000090599060 0.8409999907016750 1 1
> 1
> H 0.5000000000000000 0.0430000014603138 0.4400000013411045 1 1
> 1
> B 0.0000000000000000 0.1850000023841860 0.0000000000000000 1 1
> 1
> B 0.5000000000000000 -0.1850000023841860 0.5000000000000000 1 1
> 1
> N 0.0000000000000000 0.2349999994039540 0.3140000104904170 1 1
> 1
> N 0.5000000000000000 -0.2349999994039540 0.8140000104904169 1 1
> 1
>
>
> Here is our .sub file
>
>
> #!/bin/bash
>
>
> #PBS -V
> #PBS -l nodes=1:ppn=8
> #PBS -l walltime=00:10:00
> #PBS -N espresso_test
>
>
> cd $PBS_O_WORKDIR/
>
>
> . enable_hal_mpi.sh
>
>
> mpirun $MPI_HOSTS cp.x -in AB2_mol.in
>
>
> Here are the problems, can you please give us any advises. Thank you
> very much.
> Best wishes
>
>
>
>
> KUN
>
>
>
>
>
>
> _______________________________________________
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> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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