crash in mod_timing.f90

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Re: crash in mod_timing.f90

Postby arghyabh » Mon Nov 24, 2014 2:01 pm

I am having similar problem for all yambo runs irrespective of system simulated and no of cpus used. Even a simple Si bulk calculation gives this error. These are not from time limit etc.

At line 229 of file mod_timing.f90
Fortran runtime error: Unexpected element '*' in format
(a,**x,a)
^

Kindly help.

Arghya Bhowmik
Risø DTU National Laboratory for Sustainable Energy
Arghya Bhowmik
PhD student, DTU Energy Conversion

Technical University of Denmark
Department of Energy Conversion and Storage
Frederiksborgvej 399, Building 235
4000 Roskilde Denmark
arghyabh
 
Posts: 2
Joined: Mon Nov 24, 2014 12:07 pm

Re: crash in mod_timing.f90

Postby Daniele Varsano » Mon Nov 24, 2014 2:21 pm

Dear Arghya,
could you please provide more information?
Compilations, describe the steps you did before the crash and input/reports?
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Daniele Varsano
 
Posts: 1975
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Re: crash in mod_timing.f90

Postby arghyabh » Mon Nov 24, 2014 2:42 pm

After finishing the quantum epsresso run for scf and nscf, i did
1. p2y -S
2. yambo -i
3. mpiexec yambo
4. yambo -g n -p p
5. edited yambo.in
6. mpiexec yambo

i can restart the run , but every time I restart, it runs for some cycles and then gets killed with this error

this is how my input looks like
gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
EXXRLvcs= 1000 RL # [XX] Exchange RL components
Chimod= "" # [X] IP/Hartree/ALDA/LRC/BSfxc
% BndsRnXp
1 | 8 | # [Xp] Polarization function bands
%
NGsBlkXp= 500 RL # [Xp] Response block size
% LongDrXp
1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 8 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evalute Z factors
DysSolver= "n" # [GW] Dyson Equation solver (`n`,`s`,`g`)
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 8| 1| 8|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 8| 0.0|-1.0|
%


the r_em1d file last section looks like this

[06.01] G0W0 : the P(lasmon) P(ole) A(pproximation)
===================================================

[GW/PPA] Bands range : 1 8
[GW/PPA] G damping [ev]: 0.10000

QP @ K 001 - 008 : b 001 - 008

[FFT-SC] Mesh size: 15 15 15

[WF loader] Normalization (few states) min/max :0.2547E-8 1.000

[RD./SAVE//ndb.pp]------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 8 64 8 64
RL vectors (WF): 609
Coulomb cutoff potential :none
Electronic Temperature [K]: 0.000000
Bosonic Temperature [K]: 0.000000
PPA diel. fun. energies :Slater exchange(X)+Perdew & Zunger(C)
wavefunctions :Slater exchange(X)+Perdew & Zunger(C)
Global Gauge :length
X matrix size : 531
X band range : 1 8
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :c
X xc-Kernel :none
X Drude frequency : 0.00 0.00
X poles [o/o]: 100.0000
Rl vectors in the sum : 609
[r,Vnl] included :yes
Field direction :0.1000E-4 0.000 0.000
BZ energy Random IM :no
BZ energy RIM points :0
PPA Im energy [ev]: 27.21138
- S/N 005800 --------------------------- v.03.04.01 r.3187 -


and that is l_em1d is this

<40s> G0W0 PPA |############# | [065%] 40s(E) 01m-01s(X)
<45s> G0W0 PPA |############## | [073%] 45s(E) 01m-01s(X)
<50s> G0W0 PPA |################ | [081%] 50s(E) 01m-01s(X)
<55s> G0W0 PPA |################# | [089%] 55s(E) 01m-01s(X)
<01m-00s> G0W0 PPA |################### | [098%] 01m-00s(E) 01m-01s(X)
<01m-02s> G0W0 PPA |####################| [100%] 01m-01s(E) 01m-01s(X)
Arghya Bhowmik
PhD student, DTU Energy Conversion

Technical University of Denmark
Department of Energy Conversion and Storage
Frederiksborgvej 399, Building 235
4000 Roskilde Denmark
arghyabh
 
Posts: 2
Joined: Mon Nov 24, 2014 12:07 pm

Re: crash in mod_timing.f90

Postby Daniele Varsano » Mon Nov 24, 2014 2:53 pm

Dear Arghya,
please fill up your signature with your compete affiliation, in this way you do not have to remember to write it each time.

Try to specify the argument of the mpiexec script, I do not know what are the default one:
mpiexec -n #number_of_processor yambo
A possibility is that the code get confused because the number of processor are not assigned.

Nothing to do with the error but fill the variable Chimod= "". with Hartree, or build the input as yambo -p p -g n -k hartree.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Daniele Varsano
 
Posts: 1975
Joined: Tue Mar 17, 2009 2:23 pm

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