[Pw_forum] restart cp on Blue Gene
Silviu Zilberman
silviu at Princeton.EDU
Sun Aug 20 21:46:18 CEST 2006
Hi,
I am using the latest cvs on an IBM Blue Gene machine. It seems that
simple restart is not working, and I get the following error message:
reading restart file: .//CO_inhib_CN_up_DTN_cubane_50.save
########################################################################################################################
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_dat (iotk_dat.spp:688)
# CVS Revision: 1.3
########################################################################################################################
I did not experience similar problems on our Linux machines and it used
to work in the past.
Any ideas?
Below is my input file.
Thanks, Silviu.
-----------------------------------------------------------------------------------
INPUT FILE:
&CONTROL
calculation='scf',
restart_mode = 'restart',
iprint = 10000,
isave = 25000,
dt = 7.0,
pseudo_dir = '/home0/silviu/Pot/',
outdir = '/scr0/silviu/CO_inhib_CN_up_DTN_cubane',
prefix = 'CO_inhib_CN_up_DTN_cubane',
nstep = 100000,
etot_conv_thr = 1.d-5,
ekin_conv_thr = 1.d-6,
/
&SYSTEM
ibrav = 1,
celldm(1) = 35.0d0,
nat = 53,
ntyp = 6,
ecutwfc =30.0,
ecutrho =180.0,
nr1b=18, nr2b=18, nr3b=18,
nspin=2,
tot_charge=-3.0,
multiplicity=2,
/
&ELECTRONS
emass = 700.d0,
emass_cutoff = 0.8,
orthogonalization = 'ortho',
ortho_eps = 1.e-8,
ortho_max = 100,
electron_dynamics= 'damp',
electron_damping =0.08,
electron_velocities = 'zero',
/
&IONS
ion_dynamics = 'none',
ion_damping = 0.001
/
AUTOPILOT
on_step = 20 : dt = 10
on_step = 30 : dt = 15
on_step = 200 : dt = 7
on_step = 200 : ion_dynamics = 'damp'
ENDRULES
ATOMIC_SPECIES
Fe 55.845 fe_PBE_filippo.van
S 31.9720 016-S-gpbe--bm.van
O 15.9994 008-O-gpbe--bm.van
N 14.0030 007-N-gpbe--bm.van
C 12.0107 006-C-gpbe--bm.van
H 1.0079 001-H-gpbe--bm.van
ATOMIC_POSITIONS bohr
....
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