Yambo Community Forum

Dear developers

I'm trying to perform a simple GW calculation with yambo 4.2.1 (or 4.2.0) on a small system, but I always get this error
notice that with yambo 4.1.4 the calculation runs, and requires few memory (a two atoms system and few bands).
The run is in serial.

I put in attachment the input files

Best
Claudio

Ciao Claudio,
I tried but I cannot reproduce the error.

Can you also post the configuration options you used.

D.

Hi Davide

I use ifort 13.1.1, this is my compilation options

./configure FC=ifort F77=ifort CC=icc --with-blas-libs="-mkl=sequential" --with-lapack-libs="-mkl=sequential" --with-fft-libdir="/opt/fftw3/lib/" --with-fft-includedir="/opt/fftw3/include/" --with-fft-path="/opt/fftw3/" --enable-open-mp

and in attachment the config.log

Anyway I will make some test to see if I can make it works on my computer cluster
and let you know
claudio

From version 4.2 you should be able to compile also with . It may help.

D.

Dear Davide

I discussed with Myrta that found the same bug in yambo 4.2.x.

According to her, the bug is due to the combination of Yambo 4.2.x + ifort 13 + openmp

If one turns off the openmp in compilation, the bug disappears.
I tested it and it works. Notice that I was running in serial with 1 thread, but anyway the bug was present.

More recent compilers do not present this bug, so I will not investigate it anymore.

I can work without openmp, my system is small, and next year the system administrator will update the compiler
on my cluster

best
Claudio

Ciao Claudio,
thanks for the report. I'd like to check if the problem is indeed a bug of ifort 13.
If you (or Myrta) have time, please just try to do the run with yambo 4.2 + openmp + ifort13 + --enable-memory-profile.

Best,
D.

Dear Davide

I made the test you asked me with yambo 4.2.1 (GPL version)

I compiled one time with openmp and another time without.
Always with ifort 13.

1) Result without open-mp

<---> [MEMORY] Alloc qindx_X(2Mb) TOTAL: 3Mb (traced) 0b (memstat)
<---> [MEMORY] Alloc qindx_S(2Mb) TOTAL: 5Mb (traced) 0b (memstat)
<---> [04] Dynamic Dielectric Matrix (PPA)
<---> [LA] SERIAL linear algebra
<---> [DIP] Checking dipoles header
<---> [MEMORY] Alloc WF%c(84Mb) TOTAL: 92Mb (traced) 0b (memstat)
<01s> [WF] Performing Wave-Functions I/O from ./SAVE
<01s> [FFT-X] Mesh size: 18 18 18
<01s> [X-CG] R(p) Tot o/o(of R) : 4269 41472 100
<02s> Xo@q[1] |########################################| [100%] --(E) --(X)
<02s> X@q[1] |########################################| [100%] --(E) --(X)

2) Result with openmp

<---> [MEMORY] Alloc qindx_X(2Mb) TOTAL: 3Mb (traced) 0b (memstat)
<---> [MEMORY] Alloc qindx_S(2Mb) TOTAL: 5Mb (traced) 0b (memstat)
<01s> [04] Dynamic Dielectric Matrix (PPA)
<01s> [LA] SERIAL linear algebra
<01s> [DIP] Checking dipoles header
<01s> [MEMORY] Alloc WF%c(84Mb) TOTAL: 92Mb (traced) 0b (memstat)
<01s> [WF] Performing Wave-Functions I/O from ./SAVE
<01s> [FFT-X] Mesh size: 18 18 18
<02s> [X-CG] R(p) Tot o/o(of R) : 4269 41472 100
<02s> Xo@q[1] | | [000%] --(E) --(X)
<02s> [WARNING]Allocation of ggw%rho_tw_rs failed. Object was already allocated, tough, not present in the archive.

[ERROR] STOP signal received while in :[04] Dynamic Dielectric Matrix (PPA)
[ERROR]Allocation of ggw%WF_symm_i failed

Notice that I have done all the runs in serial and with only one thread.

Now I get that ggw%rho_tw_rs is already allocated.

Best
Claudio

Thanks.
I think the error message maybe wrong.
It's a very new internal yambo message.

It seems that the line making it crash is number 208 in src/pol_function/X_irredux.F
End in particular, in src/modules/mod_collision_el.F
The lines 103-104 I'd be curious to see how much is fft_size there.
Xo_scatt, which is the allocated object here, is "omp private".
So the amount of memory needed increases while increasing the number of threads.
But, since you are just using 1 thread and not much memory anyway, it really seems a bug of ifort13+openmp...
Maybe it has problems to handle omp private fortran types.

Thanks again.
Best,
D.

Dear all

after updating ifort to the version 18th and moving from openmpi to intempi
the bug disappear on my cluster

best
Claudio