[Pw_forum] pw.x stopped during vc-relax running

souledge flux_ray12 at 163.com
Tue Apr 12 07:54:39 CEST 2011


Dear QE developers and user:
I am using QE 4.3, now, and met a problem about vc-relax calculation.
I tried to do vc-relax on Gamma-Fe (FCC structure), however, after finishing "BFGS Geometry Optimization" and running  "A final scf calculation at the relaxed structure" to "number of k points=    84  Methfessel-Paxton smearing.......", pw.x program suddenly stopped with the error:
 "rank 1 in job 5 ZrGe-RHEL6Server_48502   caused collective abort of all ranks
  exit status of rank 1: killed by signal 9 " in output file and:
"application called MPI_Abort(MPI_COMM_WORLD, 0) - process 1" in terminate when it displayed the 56th k-point "k(   56) = (  -0.2294673   0.5354236  -0.0764891), wk =   0.0436959" in output file.
---------------------Software Environment----------------------------
My system is Red Hat Enterprise Linux 6 Server, the software environment lists here:
MPI: MPICH2,
FFT: FFTW 3.2.2
FC: gfortran
C: gcc
MPI-FC: mpif90
----------------------Hardware Environment---------------------------
CPU: Athlon2 x2 245 2.9GHz Dual-core
RAM: DDR2 800MHz 2*2GB
HDD: Hitachi, with an empty space of 8.8GB
----------------------input file for vc-relax----------------------------
 &CONTROL
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .false. ,
                      outdir = '$TempDIR/' ,
                  pseudo_dir = '$PPDIR/' ,
                      prefix = 'Fe' ,
                     disk_io = 'default' ,
                   verbosity = 'default' ,
                       nstep = 150 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
                     tefield = .false. ,
                    dipfield = .false. ,
                    lelfield = .false. ,
                      lberry = .false. ,
 /
 &SYSTEM
                       ibrav = 2,
                   celldm(1) = 6.481760142 ,
                         nat = 1,
                        ntyp = 1,
                     ecutwfc = 42.26170535 ,
                     ecutrho = 422.6170535 ,
                 occupations = 'smearing' ,
                    smearing = 'mp' ,
                     degauss = 0.015 ,
 /
 &ELECTRONS
                    conv_thr = 1.0D-8 ,
            electron_maxstep = 150,
                 startingpot = 'atomic' ,
                 startingwfc = 'atomic+random' ,
                 mixing_mode = 'plain' ,
             diagonalization = 'david' ,
              diago_full_acc = .false. ,
                         tqr = .false. ,
 /
 &IONS
                       ion_dynamics = 'bfgs' ,
                      ion_positions = 'from_input' ,
                        phase_space = 'full' ,
                  pot_extrapolation = 'second_order' ,
                  wfc_extrapolation = 'second_order' ,
 /
 &CELL
                      cell_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
    Fe   55.84   Fe.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS crystal
    Fe   0.000000   0.000000   0.000000      
K_POINTS automatic
  13 13 13   0 0 0
----------------------------------------------------------------------
P.S.: I have not found this problem in both of QE 4.2 and 4.2.1, which was in the same computer and software environment. What should I do to overcome this problem?
Looking forward to your reply and help, thanks very much.



--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea
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