[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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