[Pw_forum] possible i/o bug in turbo_lanczos.x and turbo_davidson.x 5.3.0
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Thu Feb 4 11:34:32 CET 2016
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
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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.mattioli at ism.cnr.it>
http://www.ism.cnr.it/english/staff/mattiolig
ResearcherID: F-6308-2012
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