GW calculation stoped soon

[ljzhou86]

I do a GW calculation by " yambo -p p -g n" for a 2D layered semiconducting system, however, the calculation stop with a screen output in the following.(the version of yambo is 3.4 and the number of atoms in this system is 5). I have 128G memory on 16 cores, so I think it is enough for this small system's calculation. How to resolve this problem? Thank u!

the input is like this:

ppa # [R Xp] Plasmon Pole Approximation
gw0 # [R GW] GoWo Quasiparticle energy levels
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
EXXRLvcs= 3437 RL # [XX] Exchange RL components
Chimod= "" # [X] IP/Hartree/ALDA/LRC/BSfxc
% QpntsRXp
1 | 1 | # [Xp] Transferred momenta
%
% BndsRnXp
1 | 50 | # [Xp] Polarization function bands
%
NGsBlkXp= 1 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 | 50 | # [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| 52| 1| 50|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 52| 0.0|-1.0|


the screen output:

<---> [01] Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<---> [02.04] K-grid lattice
<---> [02.05] Energies [ev] & Occupations
<---> [WARNING]Metallic system
<---> [03] Transferred momenta grid
<---> [04] Bare local and non-local Exchange-Correlation
<---> [M 0.350 Gb] Alloc WF ( 0.349)
<---> [FFT-HF/Rho] Mesh size: 15 15 80
<---> [WF-HF/Rho loader] Wfs (re)loading | | [000%] --(E) --(X)
<05s> [WF-HF/Rho loader] Wfs (re)loading |############# | [069%] 05s(E) 07s(X)
<07s> [WF-HF/Rho loader] Wfs (re)loading |####################| [100%] 06s(E) 06s(X)
[ai2:18745] *** Process received signal ***
[ai2:18745] Signal: Segmentation fault (11)PU %MEM TIME+ COMMAND
[ai2:18745] Signal code: Address not mapped (1) 0.3 0:07.54 yambo
[ai2:18745] Failing at address: 0x4300 R 100.5 0.3 0:07.53 yambo
[ai2:18746] *** Process received signal ***0.5 0.3 0:07.53 yambo
[ai2:18746] Signal: Segmentation fault (11)0.5 0.3 0:07.53 yambo
[ai2:18746] Signal code: Address not mapped (1) 0.3 0:07.53 yambo
[ai2:18746] Failing at address: 0x4288 R 100.5 0.3 0:07.53 yambo
[ai2:18747] *** Process received signal ***.6 0.3 0:07.52 yambo
[ai2:18747] Signal: Segmentation fault (11).6 0.3 0:07.52 yambo
[ai2:18747] Signal code: Address not mapped (1)0.3 0:07.52 yambo
[ai2:18747] Failing at address: 0x4284 R 98.6 0.3 0:07.53 yambo
[ai2:18748] *** Process received signal ***.6 0.3 0:07.53 yambo
[ai2:18748] Signal: Segmentation fault (11).6 0.3 0:07.53 yambo
[ai2:18748] Signal code: Address not mapped (1)0.3 0:07.53 yambo
[ai2:18748] Failing at address: 0x4312 R 98.6 0.3 0:07.51 yambo
[ai2:18749] *** Process received signal ***.6 0.3 0:07.53 yambo
[ai2:18749] Signal: Segmentation fault (11).6 0.3 0:07.49 yambo
[ai2:18749] Signal code: Address not mapped (1)0.0 0:00.02 top
[ai2:18749] Failing at address: 0x4576 S 0.0 0.0 0:02.40 init
[ai2:18750] *** Process received signal ***.0 0.0 0:00.44 migration/0
[ai2:18750] Signal: Segmentation fault (11).0 0.0 0:00.00 ksoftirqd/0
[ai2:18750] Signal code: Address not mapped (1)0.0 0:00.00 watchdog/0
[ai2:18750] Failing at address: 0x4 0 S 0.0 0.0 0:00.44 migration/1
[ai2:18751] *** Process received signal ***.0 0.0 0:00.00 ksoftirqd/1
[ai2:18751] Signal: Segmentation fault (11).0 0.0 0:00.00 watchdog/1
[ai2:18751] Signal code: Address not mapped (1)0.0 0:00.05 migration/2
[ai2:18751] Failing at address: 0x4 0 S 0.0 0.0 0:00.06 ksoftirqd/2
[ai2:18752] *** Process received signal ***.0 0.0 0:00.00 watchdog/2
[ai2:18753] *** Process received signal ***.0 0.0 0:00.06 migration/3
[ai2:18753] Signal: Segmentation fault (11).0 0.0 0:00.00 ksoftirqd/3
[ai2:18753] Signal code: Address not mapped (1)0.0 0:00.00 watchdog/3
[ai2:18753] Failing at address: 0x4 0 S 0.0 0.0 0:00.08 migration/4
[ai2:18739] *** Process received signal ***.0 0.0 0:00.09 ksoftirqd/4
[ai2:18739] Signal: Segmentation fault (11).0 0.0 0:00.00 watchdog/4
[ai2:18739] Signal code: Address not mapped (1)0.0 0:00.08 migration/5
[ai2:18739] Failing at address: 0x4 0 S 0.0 0.0 0:00.02 ksoftirqd/5
[ai2:18740] *** Process received signal ***.0 0.0 0:00.00 watchdog/5
[ai2:18740] Signal: Segmentation fault (11).0 0.0 0:00.03 migration/6
[ai2:18740] Signal code: Address not mapped (1)0.0 0:00.04 ksoftirqd/6
[ai2:18740] Failing at address: 0x4 0 S 0.0 0.0 0:00.00 watchdog/6
[ai2:18741] *** Process received signal ***
[ai2:18741] Signal: Segmentation fault (11)
[ai2:18741] Signal code: Address not mapped (1)
[ai2:18741] Failing at address: 0x4
[ai2:18742] *** Process received signal ***
[ai2:18742] Signal: Segmentation fault (11)
[ai2:18742] Signal code: Address not mapped (1)
[ai2:18742] Failing at address: 0x4
[ai2:18743] *** Process received signal ***
[ai2:18743] Signal: Segmentation fault (11)
[ai2:18743] Signal code: Address not mapped (1)
[ai2:18743] Failing at address: 0x4
[ai2:18744] *** Process received signal ***
[ai2:18744] Signal: Segmentation fault (11)
[ai2:18744] Signal code: Address not mapped (1)
[ai2:18744] Failing at address: 0x4
[ai2:18738] *** Process received signal ***
[ai2:18738] Signal: Segmentation fault (11)
[ai2:18738] Signal code: Address not mapped (1)
[ai2:18738] Failing at address: 0x4
[ai2:18752] Signal: Segmentation fault (11)
[ai2:18752] Signal code: Address not mapped (1)
[ai2:18752] Failing at address: 0x4
[ai2:18743] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18743] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18743] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18743] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18743] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18743] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18743] [ 6] yambo [0x426f09]
[ai2:18743] *** End of error message ***
[ai2:18745] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18745] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18745] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18745] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18745] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18745] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18745] [ 6] yambo [0x426f09]
[ai2:18745] *** End of error message ***
[ai2:18747] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18747] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18747] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18747] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18747] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18747] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18747] [ 6] yambo [0x426f09]
[ai2:18747] *** End of error message ***
[ai2:18748] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18748] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18748] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18748] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18748] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18748] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18748] [ 6] yambo [0x426f09]
[ai2:18748] *** End of error message ***
[ai2:18751] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18751] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18751] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18751] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18751] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18751] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18751] [ 6] yambo [0x426f09]
[ai2:18751] *** End of error message ***
[ai2:18738] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18738] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18738] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18738] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18738] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18738] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18738] [ 6] yambo [0x426f09]
[ai2:18738] *** End of error message ***
[ai2:18739] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18739] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18739] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18739] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18739] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18739] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18739] [ 6] yambo [0x426f09]
[ai2:18739] *** End of error message ***
[ai2:18740] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18740] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18740] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18740] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18740] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18740] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18740] [ 6] yambo [0x426f09]
[ai2:18740] *** End of error message ***
[ai2:18749] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18749] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18749] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18749] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18749] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18749] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18749] [ 6] yambo [0x426f09]
[ai2:18749] *** End of error message ***
[ai2:18750] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18750] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18750] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18750] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18750] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18750] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18750] [ 6] yambo [0x426f09]
[ai2:18750] *** End of error message ***
[ai2:18753] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18753] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18753] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18753] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18753] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18753] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18753] [ 6] yambo [0x426f09]
[ai2:18753] *** End of error message ***
[ai2:18741] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18741] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18741] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18741] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18741] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18741] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18741] [ 6] yambo [0x426f09]
[ai2:18741] *** End of error message ***
[ai2:18742] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18742] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18742] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18742] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18742] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18742] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18742] [ 6] yambo [0x426f09]
[ai2:18742] *** End of error message ***
[ai2:18744] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18744] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18744] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18744] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18744] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18744] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18744] [ 6] yambo [0x426f09]
[ai2:18744] *** End of error message ***
[ai2:18752] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18752] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18752] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18752] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18746] [ 0] /lib64/libpthread.so.0 [0x3b0220eb10]
[ai2:18746] [ 1] yambo(xco_hartree_fock_+0x128f) [0x46f46f]
[ai2:18746] [ 2] yambo(xco_driver_+0x41d) [0x46d1ad]
[ai2:18746] [ 3] yambo(yambo_driver_+0x4df) [0x42973f]
[ai2:18746] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18746] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18746] [ 6] yambo [0x426f09]
[ai2:18746] *** End of error message ***
[ai2:18752] [ 4] yambo(main+0xd45) [0x427d05]
[ai2:18752] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3b0161d994]
[ai2:18752] [ 6] yambo [0x426f09]
[ai2:18752] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 4 with PID 18742 on node ai2.single exited on signal 11 (Segmentation fault).

[Daniele Varsano]

Dear Zhou,
it is not easy to understand the reason of the failure. As you argued the calculations does not seem too memory consuming.
Anyway, please note that from your calculation your system does not look semiconducting:

Code: Select all

[WARNING]Metallic system

have a look to r_setup what is happening, this come from the previous ground state calculation (qe or abinit)

Moreover:

Code: Select all

Chimod= "" # [X] IP/Hartree/ALDA/LRC/BSfxc

set it to "Hartree" if you want the screening be calculated at RPA level as usually done in Plasmon-Pole approximation.

Code: Select all

% QpntsRXp
1 | 1 | # [Xp] Transferred momenta
%

Why just one q point in the screening? You need to integrate the Bz.

I do not know if these are related with the failre, as the run looks to stop when calculating HF energies, anyway they are not correct.

Beside that, even if not related to the failure in your input file:

Code: Select all

NGsBlkXp= 1 RL # [Xp] Response block size

this will give you really out-of-convergence results.

Hope it helps,

Daniele