[Pw_forum] parallel processing
kada yesudas
kada_yesudas at yahoo.co.in
Mon Sep 8 14:31:09 CEST 2008
Hai
I have a problem in running parallel pw.x
my hardware is amd64 bit dual core with 8 node and master. my job is running in serial but not running in parallel. i tried several options as described in user manual. can any help me in this regard.
my input is as follows.
&CONTROL
calculation = "relax",
pseudo_dir = "/opt/Apps/PWscf-4.0.1/pseudo",
title = "TiO2-supercell at 500ev",
verbosity = "high",
outdir = "/tmp",
wfcdir = "/tmp",
nstep = 300,
restart_mode = "from_scratch",
disk_io = "high",
etot_conv_thr = 1.0D-5,
forc_conv_thr = 1.0D-4,
/
&SYSTEM
ibrav = 14,
A = 10.2395,
B = 11.3526,
C = 20.8588,
cosAB = 0,
cosAC = 0,
cosBC = 0,
nat = 72,
ntyp = 2,
ecutwfc = 25,
/
&ELECTRONS
electron_maxstep = 500,
diago_david_ndim = 6,
conv_thr = 1.0D-7,
/
&IONS
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
O 16.000 O.pw91-van_ak.UPF
Ti 47.862 Ti.pw91-nsp-van.UPF
ATOMIC_POSITIONS angstrom
Ti 7.80260139 0.00000000 0.73172670 0 0 0
Ti 7.80260139 3.78420000 0.73172670 0 0 0
Ti 7.80260139 7.56840000 0.73172670 0 0 0
Ti 9.20111230 0.00000000 4.24810321 1 1 1
Ti 9.20111230 3.78420000 4.24810321 1 1 1
Ti 9.20111230 7.56840000 4.24810321 1 1 1
Ti 2.68285140 1.89210000 0.73172670 0 0 0
Ti 2.68285140 5.67630000 0.73172670 0 0 0
Ti 2.68285140 9.46050000 0.73172670 0 0 0
Ti 4.08136231 1.89210000 4.24810321 1 1 1
Ti 4.08136231 5.67630000 4.24810321 1 1 1
Ti 4.08136231 9.46050000 4.24810321 1 1 1
Ti 5.59240532 1.89210000 1.61071654 0 0 0
Ti 5.59240532 5.67630000 1.61071654 0 0 0
Ti 5.59240532 9.46050000 1.61071654 0 0 0
Ti 6.99091623 1.89210000 5.12709304 1 1 1
Ti 6.99091623 5.67630000 5.12709304 1 1 1
Ti 6.99091623 9.46050000 5.12709304 1 1 1
Ti 0.47265532 0.00000000 1.61071654 0 0 0
Ti 0.47265532 3.78420000 1.61071654 0 0 0
Ti 0.47265532 7.56840000 1.61071654 0 0 0
Ti 1.87116623 0.00000000 5.12709304 1 1 1
Ti 1.87116623 3.78420000 5.12709304 1 1 1
Ti 1.87116623 7.56840000 5.12709304 1 1 1
O 5.96276803 0.00000000 1.46345341 0 0 0
O 5.96276803 3.78420000 1.46345341 0 0 0
O 5.96276803 7.56840000 1.46345341 0 0 0
O 7.36127895 0.00000000 4.97982991 1 1 1
O 7.36127895 3.78420000 4.97982991 1 1 1
O 7.36127895 7.56840000 4.97982991 1 1 1
O 0.84301804 1.89210000 1.46345341 0 0 0
O 0.84301804 5.67630000 1.46345341 0 0 0
O 0.84301804 9.46050000 1.46345341 0 0 0
O 2.24152895 1.89210000 4.97982991 1 1 1
O 2.24152895 5.67630000 4.97982991 1 1 1
O 2.24152895 9.46050000 4.97982991 1 1 1
O 3.75257196 1.89210000 2.34265183 0 0 0
O 3.75257196 5.67630000 2.34265183 0 0 0
O 3.75257196 9.46050000 2.34265183 0 0 0
O 5.15108287 1.89210000 5.85881974 1 1 1
O 5.15108287 5.67630000 5.85881974 1 1 1
O 5.15108287 9.46050000 5.85881974 1 1 1
O 8.87232196 0.00000000 2.34265183 0 0 0
O 8.87232196 3.78420000 2.34265183 0 0 0
O 8.87232196 7.56840000 2.34265183 0 0 0
O 0.03133287 0.00000000 5.85881974 1 1 1
O 0.03133287 3.78420000 5.85881974 1 1 1
O 0.03133287 7.56840000 5.85881974 1 1 1
O 2.31238629 0.00000000 0.87898983 0 0 0
O 2.31238629 3.78420000 0.87898983 0 0 0
O 2.31238629 7.56840000 0.87898983 0 0 0
O 3.71099959 0.00000000 4.39536634 1 1 1
O 3.71099959 3.78420000 4.39536634 1 1 1
O 3.71099959 7.56840000 4.39536634 1 1 1
O 7.43213628 1.89210000 0.87898983 0 0 0
O 7.43213628 5.67630000 0.87898983 0 0 0
O 7.43213628 9.46050000 0.87898983 0 0 0
O 8.83074959 1.89210000 4.39536634 1 1 1
O 8.83074959 5.67630000 4.39536634 1 1 1
O 8.83074959 9.46050000 4.39536634 1 1 1
O 4.52268476 1.89210000 0.00000000 0 0 0
O 4.52268476 5.67630000 0.00000000 0 0 0
O 4.52268476 9.46050000 0.00000000 0 0 0
O 5.92119566 1.89210000 3.51637650 1 1 1
O 5.92119566 5.67630000 3.51637650 1 1 1
O 5.92119566 9.46050000 3.51637650 1 1 1
O 9.64243475 0.00000000 0.00000000 0 0 0
O 9.64243475 3.78420000 0.00000000 0 0 0
O 9.64243475 7.56840000 0.00000000 0 0 0
O 0.80144567 0.00000000 3.51637650 1 1 1
O 0.80144567 3.78420000 3.51637650 1 1 1
O 0.80144567 7.56840000 3.51637650 1 1 1
K_POINTS automatic
1 2 2 0 0 0
Kada Yesudas
C/O: Dr. K. Bhanuprakash,
Indian Institute of Chemical Technology(IICT),
Habsiguda, Hyderabad-500007
Andhra Pradesh,
INDIA
Tel:27160123 Ext:2430
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