odd "quiet death" when running GW on 5.0.4

[chwolf]

Dear all,

I am facing a weird issue; I have run a calculation for G0W0 on this system (same cell, positions, pseudos, cutoffs etc) with yambo 4.3.2 without any issue, but with the new version of yambo it crashes without any error every time at the following step:

Code: Select all

 [06] Local Exchange-Correlation + Non-Local Fock
 ================================================

 [VXC] Plane waves :   7075
 [EXS] Plane waves :   61093
  
 QP @ state[ 1 ] K range:  1  1
 QP @ state[ 1 ] b range:   45   55
  
 [FFT-HF/Rho] Mesh size:   93   93   69

the log in this case will say

Code: Select all

 <02m-48s> P1: [X-CG] R(p) Tot o/o(of R):   523   539   100
 <02m-48s> P1: Xo@q[1] |                                        | [000%] --(E) --(X)
 <02m-53s> P1: Xo@q[1] |########                                | [020%] 05s(E) 24s(X)
 <02m-58s> P1: Xo@q[1] |################                        | [041%] 10s(E) 24s(X)
 <03m-03s> P1: Xo@q[1] |########################                | [061%] 15s(E) 24s(X)
 <03m-08s> P1: Xo@q[1] |#################################       | [082%] 20s(E) 24s(X)
 <03m-12s> P1: Xo@q[1] |########################################| [100%] 24s(E) 24s(X)
 <03m-13s> P1: [PARALLEL distribution for X Frequencies on 15 CPU] Loaded/Total (Percentual):1/2(50%)
 <03m-13s> P1: X@q[1] |                                        | [000%] --(E) --(X)
 <03m-29s> P1: X@q[1] |########################################| [100%] 16s(E) 16s(X)
 <03m-29s> P1: [PARALLEL distribution for RL vectors(X) on 3 CPU] Loaded/Total (Percentual):1287075/3861225(33%)
 <03m-30s> P1: [06] Local Exchange-Correlation + Non-Local Fock
 <03m-30s> P1: Self_Energy parallel ENVIRONMENT is incomplete. Switching to defaults
 <03m-30s> P1: [PARALLEL Self_Energy for QPs on 5 CPU] Loaded/Total (Percentual):2/11(18%)
 <03m-30s> P1: [PARALLEL Self_Energy for Q(ibz) on 1 CPU] Loaded/Total (Percentual):1/1(100%)
 <03m-30s> P1: [PARALLEL Self_Energy for G bands on 3 CPU] Loaded/Total (Percentual):19/55(35%)
 <03m-30s> P1: [PARALLEL distribution for Wave-Function states] Loaded/Total(Percentual):21/55(38%)
 <03m-30s> P1: [FFT-HF/Rho] Mesh size:   93   93   69
 <03m-30s> P1: EXS |                                        | [000%] --(E) --(X)

there is no other error, the RAM consumption is rather marginal (~10% of the available RAM) - any ideas?

compiled using intel-19.

Thanks in advance for any help

Chris

[Daniele Varsano]

Dear Christoph,
actually not easy to spot the problem.
Any error message from the log files of the other CPUs?

If not, can you try to recompile the code using internal linear algebra (--enable-int-linalg in the configure) and see if this solve the problem?

Best,
Daniele