relion_tomo_reconstruct_tomogram_mpi requiring more memory than before and then crashing

[rdrighetto]

Describe your problem

Reconstructing tomograms, which worked fine in a previous version (RELION-5.0-beta-3-commit-63311fe) now seems to be broken. The first issue I see is that it now requires more RAM. Something that I could run before with 128 GB easily (perhaps more than enough) now I have to increase to 400 GB to manage, otherwise it runs into OOM errors.
Once enough memory is available, it runs into this error:

TomoBackprojectProgram::getCtfCorrectedSNR  BUG: invalid access of newSNR array...

Please see full error message below. I'm trying to re-run something that worked fine in a previous version. I saw there were changes to reconstruct_tomogram.cpp (c3edb97) and wanted to compare the results before and after.

Environment:

• OS: Ubuntu 22.04
• MPI runtime: OpenMPI 4.1.5
• RELION version: RELION-5.0-beta-3-commit-7d79f3
• Memory: 400 GB

Dataset:

• Box size (unbinned): 4096 x 5760 x 1024
• Pixel size (unbinned): 2.685 Å/px
• Box size (8x binned): 512 x 720 x 128
• Pixel size (8x binned): 21.48 Å/px

Job options:

• Type of job: Reconstruct tomograms
• Number of MPI processes: 5
• Number of threads: 12
• Full command:

  `which relion_tomo_reconstruct_tomogram_mpi` --t AlignTiltSeries/job027/aligned_tilt_series.star --o Tomograms/job037/ --w 4096 --h 5760 --d 1024 --binned_angpix 21.48 --fourier  --ctf_intact_first_peak  --only_do_unfinished  --j 12 --SNR 100 --pipeline_control Tomograms/job037/
  

Error message:
UPDATE: I edited the error message below to reflect the actual job corresponding to the binned tomogram dimensions above. The error is the same though.

in: /scicore/projects/scicore-p-structsoft/ubuntu/software/RELION/ver5.0/src/jaz/tomography/programs/reconstruct_tomogram.cpp, line 310
ERROR: 
TomoBackprojectProgram::getCtfCorrectedSNR  BUG: invalid access of newSNR array...
terminate called after throwing an instance of 'RelionError'
[scb05:972747] *** Process received signal ***
[scb05:972747] Signal: Aborted (6)
[scb05:972747] Signal code:  (-6)
[scb05:972747] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x14cdd210a520]
[scb05:972747] [ 1] /lib/x86_64-linux-gnu/libc.so.6(pthread_kill+0x12c)[0x14cdd215e9fc]
[scb05:972747] [ 2] /lib/x86_64-linux-gnu/libc.so.6(raise+0x16)[0x14cdd210a476]
[scb05:972747] [ 3] /lib/x86_64-linux-gnu/libc.so.6(abort+0xd3)[0x14cdd20f07f3]
[scb05:972747] [ 4] /scicore/soft/easybuild/apps/GCCcore/12.3.0/lib64/libstdc++.so.6(+0xa9a49)[0x14cdd2481a49]
[scb05:972747] [ 5] /scicore/soft/easybuild/apps/GCCcore/12.3.0/lib64/libstdc++.so.6(+0xb4e6a)[0x14cdd248ce6a]
[scb05:972747] [ 6] /scicore/soft/easybuild/apps/GCCcore/12.3.0/lib64/libstdc++.so.6(+0xb3ed9)[0x14cdd248bed9]
[scb05:972747] [ 7] /scicore/soft/easybuild/apps/GCCcore/12.3.0/lib64/libstdc++.so.6(__gxx_personality_v0+0x86)[0x14cdd248c5f6]
[scb05:972747] [ 8] /scicore/soft/easybuild/apps/GCCcore/12.3.0/lib64/libgcc_s.so.1(+0x17864)[0x14cde3945864]
[scb05:972747] [ 9] /scicore/soft/easybuild/apps/GCCcore/12.3.0/lib64/libgcc_s.so.1(_Unwind_Resume+0x12d)[0x14cde39462bd]
[scb05:972747] [10] /scicore/projects/scicore-p-structsoft/ubuntu/software/RELION/ver5.0/build_amdfftw/bin/relion_tomo_reconstruct_tomogram_mpi[0x44b974]
[scb05:972747] [11] /scicore/projects/scicore-p-structsoft/ubuntu/software/RELION/ver5.0/build_amdfftw/bin/relion_tomo_reconstruct_tomogram_mpi[0x4feef6]
[scb05:972747] [12] /scicore/soft/easybuild/apps/GCCcore/12.3.0/lib64/libgomp.so.1(+0x1e45e)[0x14cdd8a3145e]
[scb05:972747] [13] /lib/x86_64-linux-gnu/libc.so.6(+0x94ac3)[0x14cdd215cac3]
[scb05:972747] [14] /lib/x86_64-linux-gnu/libc.so.6(+0x126850)[0x14cdd21ee850]
[scb05:972747] *** End of error message ***
Command terminated by signal 6
133.84user 42.36system 0:45.40elapsed 388%CPU (0avgtext+0avgdata 41107392maxresident)k
srun: error: scb05: task 4: Exited with exit code 134
16848inputs+0outputs (2716major+40074934minor)pagefaults 0swaps
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
slurmstepd: error: *** JOB 442534 ON scb04 CANCELLED AT 2024-06-21T19:05:10 DUE TO TIME LIMIT ***
slurmstepd: error: *** STEP 442534.0 ON scb04 CANCELLED AT 2024-06-21T19:05:10 DUE TO TIME LIMIT ***
srun: got SIGCONT
srun: forcing job termination

[rdrighetto]

Just confirmed that relion_tomo_reconstruct_tomogram_mpi works again when reverting to 6331fe6 with exactly the same settings.