[Pw_forum] Parallel error on the cluster
Shujun Hu
hushujun at mail.sdu.edu.cn
Fri Jan 19 04:40:42 CET 2007
Dear Drs,
When i start a parallel job on the 4 nodes pc cluster using the command:
mpiexec -n 8 pw.x -npool 4 <zno-pw.inp>zno-pw.out &
The following error information is given:
[root at node01 7.05]# ############################################################
############################################################
# UNRECOVERABLE ERROR (ierr=-1)
# ERROR IN: iotk_scan_dat (iotk_dat.spp:723)
# CVS Revision: 1.3
# Dat not found
name=PSEUDO_DIR
################################################################################
########################################
aborting job:
while the following command is OK:
mpiexec -n 4 pw.x -npool 2 <zno-pw.inp>zno-pw.out &
The version of code is the newest PWSCF-3.2. However, the old version 3.1 can
run correctly by using both the above commands to start the job. I donnt know
why.
I am waiting for your help.
Best wishes.
Shujun Hu
Following is the input file:
&CONTROL
title = zno ,
calculation = 'relax' ,
restart_mode = 'scratch' ,
wf_collect = .true. ,
outdir = '/home/neshque/work/7.05/temp/' ,
pseudo_dir = '/home/neshque/work/PSEUDOPOTENTIAL/' ,
prefix = zno ,
disk_io = 'minimal' ,
verbosity = 'high' ,
nstep = 5000 ,
tstress = .true. ,
tprnfor = .true. ,
dt = 50 ,
forc_conv_thr = 5.0D-3 ,
etot_conv_thr = 1.0D-4 ,
/
&SYSTEM
ibrav = 1,
celldm(1) = 15.1181,
nat = 38,
ntyp = 3 ,
ecutwfc = 40 ,
ecutrho = 200 ,
nosym = .false. ,
nbnd = 190,
occupations = 'tetrahedra' ,
degauss = 0.005 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(3) = 3,
lda_plus_u = .false. ,
/
&ELECTRONS
electron_maxstep = 500,
conv_thr = 1E-5 ,
startingpot = 'file' ,
startingwfc = 'atomic' ,
mixing_mode = 'plain' ,
mixing_beta = 0.4 ,
diagonalization = 'david' ,
diago_thr_init = 1E-3 ,
/
&IONS
ion_dynamics = 'damp' ,
/
ATOMIC_SPECIES
Zn 65.38000 Zn.pbe-van.UPF
O 15.99940 O.pbe-rrkjus.UPF
Co 58.9332 Co.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS angstrom
Zn 0.000 0.000 0.000
O 2.189 5.891 2.912
Zn 6.567 1.674 0.736
O 5.135 3.347 1.472
Zn 5.891 2.912 5.119
O 0.837 0.368 3.679
Zn 5.633 0.334 3.342
O 7.565 3.648 4.477
Zn 6.212 6.124 5.244
O 2.075 4.751 7.514
Zn 1.044 2.441 0.407
O 3.119 7.192 7.921
Zn 3.859 6.589 1.886
O 6.868 4.679 6.793
Co 2.777 3.773 5.728
O 4.933 1.327 5.274
Zn 0.779 7.786 5.861
O 6.974 5.742 1.422
Zn 4.477 4.768 7.684
O 4.684 6.841 4.411
Zn 1.447 6.471 0.708
O 2.682 2.816 4.159
Zn 3.980 7.796 5.958
O 0.612 6.117 5.175
Zn 3.458 2.578 1.781
O 5.615 0.147 1.472
Zn 0.189 1.891 2.909
O 4.458 4.577 5.772
Zn 7.713 5.130 3.303
O 1.746 1.459 6.589
Zn 7.037 6.372 7.717
O 1.139 3.393 1.931
Zn 4.435 4.351 3.512
O 5.509 7.088 6.879
Zn 0.400 2.400 5.600
O 2.320 1.040 1.600
Zn 2.480 0.960 4.160
O 4.080 1.680 7.760
K_POINTS automatic
4 4 4 1 1 1
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