Dear Giuseppe,
As far as I understand the code crashes when it tries to write the vectors
"d0psi" to the disc. First thing to do, I think, is to check that you have
enough space on the disc. If this is not the issue, then let's continue looking
for a reason.
You may want to look in the routine TDDFPT/src/lr_solve_e.f90 at lines 110-138
where the code writes vectors to the disc in parallel. Please make sure that
the "outdir" is the same in PWscf and in Lanczos/Davidson (and don't specify
wfcdir). If this does not solve the problem, could you report please also the
output of Lanczos/Davidson (better Lanczos)?
HTH
Best regards,
Iurii Timrov
Post-doctoral researcher
THEOS - École Polytechnique Fédérale de Lausanne
Lausanne, Switzerland
________________________________________
From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of
Giuseppe Mattioli <giuseppe.matti...@ism.cnr.it>
Sent: Thursday, February 4, 2016 11:34 AM
To: pw_forum@pwscf.org
Subject: [Pw_forum] possible i/o bug in turbo_lanczos.x and turbo_davidson.x
5.3.0
Dear All
I'm having problems when performing nontrivial runs of turbo_davidson.x and
turbo_lanczos.x with 5.2.1 and 5.3.0 versions of QE.
Let me say first that "trivial" runs (CH4 molecule with same pseudopotentials
and cutoffs but a smaller 30 a.u.^3 cubic cell) work fine with all the
tested versions.
However, the input files for a nontrivial case that leads to crash should run
on a decent pc in about 1 hr, so they provide a significant but not huge
test. *Note* that if I run the same input files with the 5.1.1 version
(compiled against the very same environment) everything goes (more slowly but)
fine! The 5.3.0 (and 5.2.1) crashes have been reproduced on two different
machines (intel 8 cores 16GB RAM, amd 32 cores 64 GB RAM), so they should not
be considered as erratic.
here is the pw.x run. The PPs are quite old and can be found in the online
library (or provided by me on demand).
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='l0-5.3.0',
pseudo_dir = '/home/mattioligi/PP_UPF/',
outdir='/home/mattioligi/cocat/test_tddft/5.2.1/l0/5.3.0/run/tmp/',
nstep=300,
max_seconds=80000,
disk_io='low',
tprnfor=.true.,
/
&system
ibrav=1, celldm(1)=40.000000,
nat=42, ntyp=4, nbnd=75,
ecutwfc = 40.0,
ecutrho = 320.0,
nspin=1,
/
&electrons
diagonalization='david',
mixing_mode='plain'
mixing_beta=0.1
conv_thr=1.0d-8
electron_maxstep=100
/
&ions
/
ATOMIC_SPECIES
O 15.999 O_pbe.van.UPF
N 14.007 N.pbe-van_bm.UPF
C 12.011 C_pbe.van.UPF
H 1.008 H_pbe.van.UPF
ATOMIC_POSITIONS {angstrom}
C 4.815369179 12.355337788 8.111406911
C 5.639537337 12.072210478 7.018248617
C 6.373883049 10.886794669 6.974735758
H 5.707874252 12.778745273 6.179910928
C 4.734413944 11.441350355 9.166316558
H 4.235443595 13.287281698 8.140567718
C 6.304598307 9.977077773 8.041477142
H 7.012644682 10.659891408 6.111132336
C 5.477180541 10.260422385 9.138835842
H 4.092409998 11.653694694 10.031778418
H 5.418528381 9.546881383 9.971310698
N 7.058612774 8.759574945 8.006208499
C 6.384981399 7.544139013 8.340645249
C 6.997532612 6.588483316 9.168188787
C 5.084708421 7.308024697 7.864810575
C 6.325550737 5.410241765 9.493833204
H 8.006262126 6.776794433 9.557919083
C 4.414663626 6.134355690 8.210976959
H 4.597637090 8.055249046 7.224770074
C 5.030975670 5.176070562 9.020776666
H 6.819890970 4.670618768 10.138154855
H 3.397721512 5.964689741 7.832306200
H 4.503298572 4.249946635 9.284425745
C 8.412602212 8.773905175 7.652414992
C 9.197305040 9.938168667 7.841458619
C 9.043381168 7.634703664 7.098599788
C 10.533008285 9.972397555 7.486007356
H 8.740413757 10.828552107 8.290447985
C 10.383506998 7.674400214 6.758021800
H 8.466388332 6.717306584 6.931252215
C 11.175184928 8.838234071 6.927523312
H 11.098162573 10.894629696 7.663657304
H 10.849606517 6.778483121 6.322529487
C 12.554045113 8.768090174 6.529797787
C 13.538745611 9.729179498 6.474718127
H 12.882286114 7.769870632 6.203237321
C 13.338246843 11.096686263 6.810664645
N 13.160471613 12.223162736 7.083088078
C 14.914360413 9.407055683 6.034105289
O 15.832284936 10.221452163 5.956798921
O 15.091537629 8.085358800 5.710801225
H 16.043983143 8.016066678 5.436328923
K_POINTS {gamma}
And here are the turbo_lanczos.x and turbo davidson.x input files
lanczos
&lr_input
prefix="l0-5.3.0",
outdir='/state/partition1/mattioligi/34339',
wfcdir='/state/partition1/mattioligi/34339',
restart_step=6,
restart=.false.
/
&lr_control
itermax=12,
ipol=4,
/
davidson
&lr_input
prefix="l0-5.3.0",
outdir='/state/partition1/mattioligi/34340',
restart=.false.
/
&lr_dav
num_eign=2
num_init=4
num_basis_max=10
residue_conv_thr=1.0E-4
start=0.1
finish=1.5
step=0.0002
broadening=0.005
reference=0.2
p_nbnd_occ=5
p_nbnd_virt=5
poor_of_ram=.false.
poor_of_ram2=.false.
/
In both cases and on both machines the CRASH report is something like
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 1
from davcio : error # 20
error while writing from file
"/state/partition1/mattioligi/34340/l0-5.3.0.d0psi.32"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I suppose that it is some kind of I/O error, but I warmly require your
opinion...:-)
Thank you in advance
Giuseppe
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et égaux en droits. Les distinctions sociales
ne peuvent être fondées que sur l'utilité commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la liberté,
la propriété, la sûreté et la résistance à l'oppression.
********************************************************
Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterotondo Stazione (RM), Italy
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>
http://www.ism.cnr.it/english/staff/mattiolig
ResearcherID: F-6308-2012
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