[Q-e-developers] the QS problem about MKL

Thu Dec 12 17:21:03 CET 2013

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 .

.... (* 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 .

.... (* 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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