Replies: 25 comments 29 replies
|
Hi,
Let me know if these checks pass. Best, |
|
Hi Dwaipayan,
By adding the directories to libcaf_mpi.a libcaf_mpi.so.a and
libgfortran.so.5 to the environment, I was able to execute the fpm test
test_*.
Now when I move to fpm test bte_regression --runner="sh
test/3C-SiC/fpm_run_bte_caf.sh" step, it runs for a bit and then following
get displayed:
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.
Backtrace for this error:
#0 0x7f3683c4662f in ???
#1 0x4efb22 in ???
#2 0x425943 in ???
#3 0x40697f in ???
#4 0x407009 in ???
#5 0x7f3683c32864 in ???
#6 0x402a0d in ???
#7 0xffffffffffffffff in ???
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 3593678 RUNNING AT login-3.zaratan.umd.edu
= EXIT CODE: 11
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault
(signal 11)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions
Error: Command:
`/scratch/zt1/project/ashgiri-prj/shared/OpenCoarrays-2.10.3/prerequisites/installations/mpich/3.2/bin/mpiexec
-n 2 ../build/caf_CD2158BE3031447D/test/bte_regression`
failed to run.
I am not sure what to do from here.
Best Regards,
…On Thu, Jun 4, 2026 at 8:31 AM Dwaipayan Paul ***@***.***> wrote:
Hi,
The issue here seems to be that elphbolt is not able to find the
OpenCoarray libraries. A few things to check,
1. Is coarrays properly installed? You can check by doing caf --show
and cafrun --show
2. Check that you have the libcaf_mpi.so.3 library in the directory
where you built the OpenCoarrays.
Let me know if these checks pass.
Best,
Dwaipayan
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Hi Nakib,
Actually a good question. I am not sure of that. I will have to ask the
HPCC admin.
Alternatively, is it possible for me to download the files to my local pc
and then copy them to the required directory in elphbolt on HPC?
Best Regards,
…On Thu, Jun 4, 2026 at 9:58 AM Nakib H. Protik ***@***.***> wrote:
Hi rannam1,
Silly question, is your HPC able to connect to the internet? The
regression test requires the download of some data files.
Best,
Nakib
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Hi Dr. Protik,
Please find the complete output attached with this email. I think it did
download some files before it ran the tests.
Project is up to date
% Total % Received % Xferd Average Speed Time Time Time
Current
Dload Upload Total Spent Left
Speed
100 109M 0 109M 0 0 2000k 0 --:--:-- 0:00:55 --:--:--
6142k
Archive: 3C-SiC.zip
inflating: 3C-SiC/elphbolt_input_data/FORCE_CONSTANTS_3RD
inflating: 3C-SiC/elphbolt_input_data/epmatwp1
inflating: 3C-SiC/elphbolt_input_data/epwdata.fmt
inflating: 3C-SiC/elphbolt_input_data/espresso.ifc2
inflating: 3C-SiC/elphbolt_input_data/rcells_g
inflating: 3C-SiC/elphbolt_input_data/rcells_k
inflating: 3C-SiC/elphbolt_input_data/rcells_q
inflating: 3C-SiC/elphbolt_input_data/wsdeg_g
inflating: 3C-SiC/elphbolt_input_data/wsdeg_k
inflating: 3C-SiC/elphbolt_input_data/wsdeg_q
inflating: 3C-SiC/qe_and_epw/anharm/3phonopost.sh
inflating: 3C-SiC/qe_and_epw/anharm/3phonopre.sh
inflating: 3C-SiC/qe_and_epw/epw/epw.in
inflating: 3C-SiC/qe_and_epw/epw/highsymkpts.txt
inflating: 3C-SiC/qe_and_epw/epw/nscf.in
inflating: 3C-SiC/qe_and_epw/epw/scf.in
inflating: 3C-SiC/qe_and_epw/phonon/highsymkpts_crys.txt
inflating: 3C-SiC/qe_and_epw/phonon/matdyn.in
inflating: 3C-SiC/qe_and_epw/phonon/ph.in
inflating: 3C-SiC/qe_and_epw/phonon/q2r.in
inflating: 3C-SiC/qe_and_epw/phonon/scf.in
inflating: 3C-SiC/qe_and_epw/phonon/scf.out
inflating: 3C-SiC/qe_and_epw/pp/C.pz-vbc.UPF
inflating: 3C-SiC/qe_and_epw/pp/Si.pz-vbc.UPF
Regression test on 3C-SiC
Number of coarray images = 2
…___________________________________________________________________________
______________________________________________________Setting up crystal...
Material: 3C-SiC
Isotopic average of masses (VCA) will be used.
Si mass = 0.28085510E+02 u
C mass = 0.12011037E+02 u
Lattice vectors [nm]:
-0.21695473E+00 0.00000000E+00 0.21695473E+00
0.00000000E+00 0.21695473E+00 0.21695473E+00
-0.21695473E+00 0.21695473E+00 0.00000000E+00
Primitive cell volume = 0.20423839E-01 nm^3
Reciprocal lattice vectors [1/nm]:
-0.14480406E+02 -0.14480406E+02 0.14480406E+02
0.14480406E+02 0.14480406E+02 0.14480406E+02
-0.14480406E+02 0.14480406E+02 -0.14480406E+02
Brillouin zone volume = 0.30763978E+03 1/nm^3
System is polar.
Dielectric tensor:
0.74190074E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.74190074E+01 -0.00000000E+00
0.00000000E+00 -0.00000000E+00 0.74190074E+01
Born effective charges:
Si
0.27514963E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.27514963E+01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.27514963E+01
C
-0.27514963E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 -0.27514963E+01 0.00000000E+00
0.00000000E+00 0.00000000E+00 -0.27514963E+01
Static dielectric (used for screening e-ch. imp. interactions) =
0.97200000E+01
High-frequency dielectric = 0.65200000E+01
Crystal temperature = 300.00 K
___________________________________________________________________________
____________________________________________Reading numerics information...
cp: cannot stat
'/scratch/zt1/project/ashgiri-prj/shared/elphbolt/3C-SiC_test_output/*_batches':
No such file or directory
cp: cannot stat
'/scratch/zt1/project/ashgiri-prj/shared/elphbolt/3C-SiC_test_output/T0.300E+03/*_batches':
No such file or directory
q-mesh = 5 5 5
k-mesh = 20 20 20
Fermi window thickness (each side of reference energy) = 0.40000000E+00 eV
Working directory =
/scratch/zt1/project/ashgiri-prj/shared/elphbolt/3C-SiC_test_output
T-dependent working directory =
/scratch/zt1/project/ashgiri-prj/shared/elphbolt/3C-SiC_test_output/T0.300E+03
Data dump directory = ./dump/
T-dependent data dump directory = ./dump/T0.300E+03
e-ph directory = ./dump/g2
Use Wannier ifcs: F
ph-ph directory = ./dump/V2
Reuse e-ph matrix elements: F
Number of batches: 1
Restart from old batch processing records: F
Reuse ph-e matrix elements: F
Reuse ph-ph matrix elements: F
Reuse ph-ph transition probabilities: F
Calculate ph-ph transition probabilities on-the-fly: F
Calculate ph-e interaction: T
Calculate ph-e transition probabilities on-the-fly: F
Calculate 1st Born ph-isotope interaction: T
Selected ph-isotope 1st Born theory: Tamura
Calculate ph-isotope interaction via T-matrix: F
Include ph-substitution interaction: F
Include ph-boundary interaction: F
Include 4-ph interaction: F
Include ph-thin-film interaction: F
Include ph-defect interaction using the T-matrix: F
Include el-charged impurity interaction: T
Include el-el interaction: F
Type of Coulomb screening: TF
Include el-boundary interaction: F
Solve bulk-BTE: T
Solve nano-BTE: F
Include drag: T
Use tetrahedron method: T
Plot quantities along path: F
Maximum number of BTE/Migdal-Eliashberg equations iterations = 50
BTE/Migdal-Eliashberg equations convergence threshold = 0.10000000E-03
B-field is on: F
___________________________________________________________________________
______________________________________________________Analyzing symmetry...
Crystal symmetry group = F-43m
Spacegroup number = 216
Number of crystal symmetries (without time-reversal) = 24
Number of duplicated rotations to be discarded = 0
number of symmetries => PASSED! :)
symmetry group => PASSED! :)
___________________________________________________________________________
______________________________________________________Setting up Wannier...
Wannier data from EPW will be read.
Reading Wannier rep. Hamiltonian...
Reading Wannier rep. dynamical matrix...
Reading Wannier rep. e-ph vertex and distributing...
Reading Wannier cells and multiplicities...
___________________________________________________________________________
____________________________________________________Setting up electrons...
Spin degeneracy = 2
Number of Wannier electronic bands = 4
Number of transport active electronic bands = 1
Lowest and highest transport active electronic bands = 1 1
Reference electron energy = 0.10790200E+02 eV
System is metallic: F
Lowest conduction band index = 1
Energy unrestricted calculation:
--------------------------------
Calculating FBZ...
Calculating IBZ and IBZ -> FBZ mappings...
Number of FBZ wave vectors = 8000
Number IBZ wave vectors = 256
Calculating IBZ energies...
Mapping out FBZ energies...
Calculating carrier concentrations...
Transport energy window restricted calculation:
-----------------------------------------------
Calculating Fermi window restricted FBZ blocks...
Sorting FBZ blocks index list...
Calcutating FBZ blocks quantities...
Calculating IBZ blocks...
Number of FBZ wave vectors = 45
Number IBZ wave vectors = 4
Calcutating IBZ blocks quantities...
Number of energy restricted FBZ blocks states = 45
Calculating FBZ -> IBZ mappings...
Number of energy restricted IBZ blocks states = 4
Calculating electron mesh tetrahedra...
Electron calculations summary:
------------------------------
Chemical potential = 0.10886732E+02 eV
Band resolved carrier concentration (+/- = hole/electron):
Band: 1, concentration: -0.70706914E+20 cm^-3
Absolute total electron concentration = 0.70706914E+20 cm^-3
Absolute total hole concentration = 0.00000000E+00 cm^-3
Ionization of donor impurity = 0.10000000E+01
Ionization of acceptor impurity = 0.00000000E+00
Donor impurity concentration = 0.70706914E+20 cm^-3
Acceptor impurity concentration = 0.00000000E+00 cm^-3
electron energies => PASSED! :)
..............
| Timing info: Initialization 0.31931575E-03 hr
..............
___________________________________________________________________________
______________________________________________________Setting up phonons...
Reading espresso format 2nd order force constants...
Number of pairs read in = 36
q-mesh used in IFC2 calculation = 6 6 6
Precomputing q-independent quantities related to dynamical matrix...
Calculating phonon FBZ quantities...
Calculating IBZ and IBZ -> FBZ mappings...
Number of FBZ wave vectors = 125
Number IBZ wave vectors = 10
Calculating phonon mesh tetrahedra...
Reading ShengBTE format third order force constants...
Number of triplets read in = 4646
phonon energies => PASSED! :)
..............
| Timing info: Phonons 0.11548338E-03 hr
..............
___________________________________________________________________________
___________________________________________Calculating density of states...
Calculating electron density of states...
electron DOS => PASSED! :)
Calculating Thomas-Fermi screening wave vector...
Thomas-Fermi screening wave vector = 0.45554088E+01 1/nm
Thomas-Fermi screening => PASSED! :)
Calculating phonon density of states and (if needed) isotope/substitution
scattering...
Phonon DOS => PASSED! :)
Phonon-isotope scattering Tamura model => PASSED! :)
..............
| Timing info: Density of states and one-particle scattering rates
0.11879509E-04 hr
..............
___________________________________________________________________________
________________________________________________Calculating interactions...
Calculating g(Re,Rp) -> g(Re,q) for all IBZ q...
#q = 10
#q/image <= 5
Calculating g(Re,q) -> |g(k,q)|^2 for all IBZ phonons...
Processing batch 1 of 1
batch # = 1
#states = 60
#states/image <= 30
..............
| Timing info: IBZ q e-ph interactions 0.20340276E-03 hr
..............
Calculating ph-e transition probabilities for all IBZ phonons...
Processing batch 1 of 1
batch # = 1
#states = 60
#states/image <= 30
..............
| Timing info: IBZ ph-e transition probilities 0.14013414E-03 hr
..............
Calculating g(Re,Rp) -> g(k,Rp) for all IBZ k...
Current shape of gwann = 4 4 279 6
140
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.
Backtrace for this error:
#0 0x7f3683c4662f in ???
#1 0x4efb22 in ???
#2 0x425943 in ???
#3 0x40697f in ???
#4 0x407009 in ???
#5 0x7f3683c32864 in ???
#6 0x402a0d in ???
#7 0xffffffffffffffff in ???
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 3593678 RUNNING AT login-3.zaratan.umd.edu
= EXIT CODE: 11
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault
(signal 11)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions
Error: Command:
`/scratch/zt1/project/ashgiri-prj/shared/OpenCoarrays-2.10.3/prerequisites/installations/mpich/3.2/bin/mpiexec
-n 2 ../build/caf_CD2158BE3031447D/test/bte_regression`
failed to run.
Best Regards,
On Thu, Jun 4, 2026 at 10:05 AM Nakib H. Protik ***@***.***> wrote:
I think you can check for yourself.
Could you share the output of fpm test bte_regression --runner="sh
test/3C-SiC/fpm_run_bte_caf.sh"? It shows download information right at
the beginning.
Best,
Nakib
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This is what I get for which elphbolt:
~/.local/bin/elphbolt
Best Regards,
…On Thu, Jun 4, 2026 at 10:09 AM Nakib H. Protik ***@***.***> wrote:
Another very basic question: what is the output of which elphbolt?
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Sorry just to clarify (since I am not proficient with Linux), in
the fpm_run_bte_caf.sh file there is a line which is as follows:
#gcc+opencoarrays
cafrun -n 2 ../build/caf_*/test/bte_regression | tee 3C_SiC_test.output
You want me to change that 2 to 1 and run it right?
Best Regards,
…On Thu, Jun 4, 2026 at 10:14 AM Nakib H. Protik ***@***.***> wrote:
Great. Could you please modify the regression test script to run with 1
coarray image? If things run this will mean that the coarray installation
was problematic (likely some version mismatch issue.)
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I ran it again and basically got the same error.
These are the last few lines of the error message,
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.
Backtrace for this error:
#0 0x7fe647a6162f in ???
#1 0x4efb22 in ???
#2 0x425943 in ???
#3 0x40697f in ???
#4 0x407009 in ???
#5 0x7fe647a4d864 in ???
#6 0x402a0d in ???
#7 0xffffffffffffffff in ???
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 3645258 RUNNING AT login-3.zaratan.umd.edu
= EXIT CODE: 11
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault
(signal 11)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions
Error: Command:
`/scratch/zt1/project/ashgiri-prj/shared/OpenCoarrays-2.10.3/prerequisites/installations/mpich/3.2/bin/mpiexec
-n 1 ../build/caf_CD2158BE3031447D/test/bte_regression`
failed to run.
As per installation of Coarrays, I used the following steps to do so.
I went to the following link:
https://github.com/sourceryinstitute/OpenCoarrays/blob/main/INSTALL.md#linux
Here, there is a section "Installation script" which allows me to download
a tar.gz file and then use the steps described to install opencoarrays.
1.
Best Regards,
…On Thu, Jun 4, 2026 at 10:34 AM Nakib H. Protik ***@***.***> wrote:
Yes.
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I am working in the scratch directory allocated to my advisor's account, as
our university's HPCC does not allow us to work in the home directory due
to memory issues. We have enough space in our scratch directory as well as
in my login node.
Best Regards,
…On Thu, Jun 4, 2026 at 10:58 AM Nakib H. Protik ***@***.***> wrote:
Do you have enough RAM on your login node?
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Sorry for the misunderstanding.
I understand now what you mean. You mean to say that there isn't enough RAM
in the shell that I am working in to run the test calculations. I can
confirm the details from the HPCC admin and come back to you. Is there a
way to circumvent this? Also may be a very silly question, but I understand
that these are tests to make sure if the program is working or not. Is
there any possibility that I could still start using the package without
passing the test?
Best Regards,
…On Thu, Jun 4, 2026 at 11:15 AM Nakib H. Protik ***@***.***> wrote:
Yes, but you are running the job without submitting it to the queue.
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This is what I got as a response from the HPCC admin:
You should *not* be running MPI codes on the login nodes. The login nodes
are a shared resource with many users. We place limits on the number of
concurrent processes/threads that any given user can use on the login nodes
in an attempt to keep users from running calculations/compute intensive
codes on the login nodes and adversely impacting other users.
Please submit this test as a batch job so that it will run on a compute
node. The compute nodes do *not* have process limits (although you are
restricted to the number of cores and/or memory requested).
Best Regards,
…On Thu, Jun 4, 2026 at 11:15 AM Nakib H. Protik ***@***.***> wrote:
Yes, but you are running the job without submitting it to the queue.
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Thank you so much Dr. Protik. You have been so kind and helpful to figure
this out. I appreciate your help with this. I am sure to be asking a lot of
questions soon, as I embark on this journey of learning elphbolt.
Best Regards,
…On Thu, Jun 4, 2026 at 11:54 AM Nakib H. Protik ***@***.***> wrote:
Sure, nothing prevents you from running the code without verifying that it
passes the tests.
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But please do let me know if you think there is a way to run the test as a
batch script and queue it as a job on th HPC.
Best Regards,
…On Thu, Jun 4, 2026 at 11:54 AM Nakib H. Protik ***@***.***> wrote:
Sure, nothing prevents you from running the code without verifying that it
passes the tests.
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Hi Dr. Protik,
I was able to run the 3C-SIC test on the HPC instead of the login node. The
slurm output gives me the exact same error that I got when I ran the test
in the login node. The current run still uses only 1 coarray image in the
fpm_run_bte_caf.sh. Please find attached the slurm output for reference.
The only other thing I can think of is that while I was doing the
installation, everything was very gfortran specific. So could it be that I
installed elphbolt using a default gfortran version that was in the HPC
environment while the other commands that were run in the "Step 4 - build
elphbolt" were done with the gfortran version that got installed while
installing the Open Coarrays, and that is the reason that the test step is
not running?
Thank you so much for your help. I greatly appreciate it.
Best Regards,
…On Thu, Jun 4, 2026 at 11:54 AM Nakib H. Protik ***@***.***> wrote:
Sure, nothing prevents you from running the code without verifying that it
passes the tests.
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Hi Dr. Protik,
It is very kind of you to explain the solution clearly and I completely
understand the situation. I will try to compile a different version of
opencoarrays and see if that helps. On another note, I wanted to let you
know how I previously downloaded open coarrays.
1. I went to the following link:
https://github.com/sourceryinstitute/OpenCoarrays/blob/main/INSTALL.md#linux
2. Here, there is a section "Installation script" which allows me to
download a tar.gz file and then use the steps described to install
opencoarrays. When I unzipped the tar file and started the installation of
open coarrays, it prompted me to choose the gfortran compiler that comes
with the version of open coarrays I am downloading (in this case it was
12.1.0) or a different compiler, and I went ahead with the gfortran that
the opencoarrays version came with it.
I have asked our HPCC admins and they have mentioned that they will not be
loading any other version of gfortran (due to some logistics) and plan to
go to gfortran 13.
So I guess, I will have to understand how to install opencoarrays with the
correct gfortran. I hope I can still reach out to you in case I need help
understanding the setting up of dependencies.
Best Regards,
…On Fri, Jun 5, 2026 at 3:07 PM Nakib H. Protik ***@***.***> wrote:
Dear rannam1,
The issue does seem to be related to opencoarrays. The combination that we
know works is gcc12.3.0 and opencoarrays v2.9.3. You seem to be using
gcc12.1.0 and opencoarrays v2.10.3. The gcc version seems close enough, but
perhaps you could try opencoarrays v2.9.3.
I understand the frustration of setting up dependencies. It is,
unfortunately, not possible for us to support all possible combination of
version of compilers and dependency libraries.
Good luck!
Best,
Nakib
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Hi Dr. Protik,
So I installed gcc/12.3.0 using spack and I was then able to continue with
the installation of Opencoarrays of 2.9.3 on my local PC. During the FPM
test test_* I encountered an error. So I thought of running each test
individually using the following command:
cafrun -n 2 build/caf_29BD3255CACF4C47/test/test_misc.
I was successfully able to run the following tests individually:
test_misc
test_autodiff
test_periodic table
test_vector
The tests that gave me the errors were:
test_task_manager
test_symmetry
and following were the error messages:
test_task_manager:
<<task manager unit tests>>
<<task manager unit tests>>
equal distribution: 100 tasks, 4 batches => PASSED! :)
odd distribution: 13333 tasks, 3 batches => PASSED! :)
single test: 1 task, 1 batch => PASSED! :)
equal distribution: 100 tasks, 4 batches => PASSED! :)
odd distribution: 13333 tasks, 3 batches => PASSED! :)
single test: 1 task, 1 batch => PASSED! :)
more batches than tasks: 3 tasks, 5 batches => PASSED! :)
more batches than tasks: 3 tasks, 5 batches => PASSED! :)
write and read batch 2 record for 100 tasks and 4 batches => FAILED! :(
write and read batch 3 record for 5 tasks and 10 batches => FAILED! :(
write and read batch 3 record for 5 tasks and 10 batches => PASSED! :)
+--------------------------------------------------+
Tests carried out: [equal distribution: 100 tasks, 4 batches; odd
distribution: 13333 tasks, 3 batches; single test: 1 task, 1 batch; more
batches than tasks: 3 tasks, 5 batches; write and read batch 2 record for
100 tasks and 4 batches; write and read batch 3 record for 5 tasks and 10
batches]
Total number of tests: 7
Number of tests passed: 5
+--------------------------------------------------+
write and read batch 2 record for 100 tasks and 4 batches => PASSED! :)
write and read batch 3 record for 5 tasks and 10 batches => PASSED! :)
write and read batch 3 record for 5 tasks and 10 batches => PASSED! :)
+--------------------------------------------------+
Tests carried out: [equal distribution: 100 tasks, 4 batches; odd
distribution: 13333 tasks, 3 batches; single test: 1 task, 1 batch; more
batches than tasks: 3 tasks, 5 batches; write and read batch 2 record for
100 tasks and 4 batches; write and read batch 3 record for 5 tasks and 10
batches]
Total number of tests: 7
Number of tests passed: 7
+--------------------------------------------------+
rm: cannot remove 'test_task_log1.txt': No such file or directory
rm: cannot remove 'test_task_log2.txt': No such file or directory
rm: cannot remove 'test_task_log3.txt': No such file or directory
rm: cannot remove 'test_task_log4.txt': No such file or directory
rm: cannot remove 'test_task_log5.txt': No such file or directory
rm: cannot remove 'test_task_log6.txt': No such file or directory
ERROR STOP -1
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLD
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
Error: Command:
`/usr/bin/mpiexec -n 2 build/caf_29BD3255CACF4C47/test/test_task_manager`
failed to run.
test_symmetry
<<module symmetry unit tests>>
<<module symmetry unit tests>>
cp: cannot create regular file './input.nml': File exists
At line 150 of file ././src/crystal.f90 (unit = 1, file = 'input.nml')
Fortran runtime error: End of file
Error termination. Backtrace:
…___________________________________________________________________________
______________________________________________________Setting up crystal...
#0 0x7de6b8667134 in next_record_r
at
/tmp/giril/spack-stage/spack-stage-gcc-12.3.0-qjwfzncee55vahks44uyn5nr3nfo334w/spack-src/libgfortran/io/transfer.c:3842
#1 0x7de6b8669bd1 in finalize_transfer
at
/tmp/giril/spack-stage/spack-stage-gcc-12.3.0-qjwfzncee55vahks44uyn5nr3nfo334w/spack-src/libgfortran/io/transfer.c:4395
#2 0x4150e6 in __crystal_module_MOD_read_input_and_setup_crystal
at ././src/crystal.f90:150
#3 0x404e8c in test_symmetry
at test/test_symmetry.f90:32
#4 0x40488b in main
at test/test_symmetry.f90:3
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:
Process name: [[465,1],0]
Exit code: 2
--------------------------------------------------------------------------
Error: Command:
`/usr/bin/mpiexec -n 2 build/caf_29BD3255CACF4C47/test/test_symmetry`
failed to run.
I am not sure what the issue is. Any help is appreciated.
Best Regards,
On Fri, Jun 5, 2026 at 3:07 PM Nakib H. Protik ***@***.***> wrote:
Dear rannam1,
The issue does seem to be related to opencoarrays. The combination that we
know works is gcc12.3.0 and opencoarrays v2.9.3. You seem to be using
gcc12.1.0 and opencoarrays v2.10.3. The gcc version seems close enough, but
perhaps you could try opencoarrays v2.9.3.
I understand the frustration of setting up dependencies. It is,
unfortunately, not possible for us to support all possible combination of
version of compilers and dependency libraries.
Good luck!
Best,
Nakib
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Hi Dr. Protik,
I actually have an old openmpi that was installed as part of the EPW code I
downloaded on my local PC. Hence to try the elphbolt installation, I
created a virtual environment in Ubuntu and went through the steps on
github. I got the same error that I got when I tried the installation on my
local machine which was at the fpm test test_* step. Also the caf_*
identities of both the builds (virtual machine and local machine) are the
same which is strange.
Best Regards,
…On Mon, Jun 8, 2026 at 1:39 PM Nakib H. Protik ***@***.***> wrote:
The installation guide asks that you let opencoarrays download and install
a compatible mpi implementation. For the quoted version of opencoarrays, it
is mpich.
"OpenCoarrays (http://www.opencoarrays.org/) is an implementation of the
coarrays functionalities. Follow its installation guide to build it on your
system. I personally like to use its install script where I pass my
compiler explicitly. So something like the following should work. *Opencoarrays
will internally download a compatible MPI implementation. It is advisable
that you remove any other MPI implementation (OpenMPI or MPICH) that you
might have accessible on your system before running the following script.*
"
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Hi Dr. Protik,
I ran the tests in fpm test individually and they all ran, had like one
minor issue in the test_task_manager, but others ran properly. The command
to run the 3C-SiC test worked as well. Looks like building in the virtual
environment worked.
Thank you for replying to each and every query of mine, which is indeed
very kind of you. Looking forward to learning and applying the code to my
computations.
Best Regards,
…On Tue, Jun 9, 2026 at 5:31 AM Nakib H. Protik ***@***.***> wrote:
I see. Well, in that case it is difficult for me to say what's happening.
You can take a look at the following github CI setup file:
https://github.com/nakib/elphbolt/blob/develop/.github/workflows/build_test_fpm.yml
This runs without issues on github's own runners. I also have not had
issues you are mentioning building opencoarrays and elphbolt on my own
machines and on HPC systems.
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Hi Dr. Protik,
When I run the tests on 1 core, I get the following error:
[Girilab2:665341] *** An error occurred in MPI_Win_create
[Girilab2:665341] *** reported by process [2971729921,0]
[Girilab2:665341] *** on communicator MPI COMMUNICATOR 3 DUP FROM 0
[Girilab2:665341] *** MPI_ERR_WIN: invalid window
[Girilab2:665341] *** MPI_ERRORS_ARE_FATAL (processes in this communicator
will now abort,
[Girilab2:665341] *** and potentially your MPI job)
Error: Command:
`/usr/bin/mpiexec -n 1 build/caf_29BD3255CACF4C47/test/test_misc`
failed to run.
I think even after building it in a virtual environment, it is using the
mpiexec at the address /usr/bin/mpiexec on my local PC. I am trying to see
if I can add a path to the MPI built by opencoarrays, but I cannot seem to
find it.
Best Regards,
…On Tue, Jun 9, 2026 at 7:31 AM Nakib H. Protik ***@***.***> wrote:
I noticed that you ran it using 2 cores:
Error: Command:
`/usr/bin/mpiexec -n 2 build/caf_29BD3255CACF4C47/test/test_task_manager`
failed to run.
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Understood. I did install mpich using sudo apt install mpich, but cannot
seem to find the mpiexec related to the mpich so that I can add that to the
PATH.
Best Regards,
…On Tue, Jun 9, 2026 at 8:00 AM Nakib H. Protik ***@***.***> wrote:
mpiexec can be provided by either openmpi or mpich. Evidently,
openmpi+opencoarrays is buggy. This is why we recommended using mpich.
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installing mpich via apt usually places all MPI binaries in /usr/bin, so there is no separate mpich/mpiexec directory to add manually to the PATH. The important point is to ensure you are consistently using mpich. You can verify the OpenCoarrays link with ldd $(which cafrun) | grep mpi -> libmpi.so pointing to mpich. If OpenMPI is still present on the system, it may be taking priority and causing the MPI_Win_create error. |
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Understood. I thought that installing opencoarrays in the virtual
environment (where there are no dependencies) would solve that problem, but
it looks like it does not. Would it be possible for you to let me know
where the mpi implementation of opencoarrays would be in case there are no
previous implementations of mpi on the system? In your opinion, would any
previous openmpi implementations on the local pc affect how things work
with a virtual environment?
Best Regards,
…On Tue, Jun 9, 2026 at 9:09 AM Nakib H. Protik ***@***.***> wrote:
You should not have any type of mpi implementation installed on the system
when installing opencoarrays. Only then will it download and install an
internal version of mpich that is guaranteed to work with it. After that,
you can install whatever else mpi implementation on your system as you want.
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Understood. It makes sense. I will keep at it until the builds are
successful. Thank you so much for all the clarifications. It is much
appreciated.
I do apologize for persistent questions.
Best Regards,
…On Tue, Jun 9, 2026 at 11:17 AM Nakib H. Protik ***@***.***> wrote:
It looks like your virtual environment already has openmpi which is why
opencoarrays is trying to bind to that. If you remove any existing mpi
implementations (openmpi, mpich, whatever), then it will internally
download a version of mpich that is guaranteed to work. After this step is
done, you can reinstall other types of mpi implementations if you want.
We can't comment on anything other than what is recommended on the
building instructions doc. It is practically impossible for us to know how
different versions of the various dependencies interact with each other.
That's a compatibility issue between those dependencies. Since we are not
the developers of mpich, openmpi, opencoarrays, gfortran, etc., we are not
in a position to fix those types of compatibility issues.
I can suggest that you ask in the opencoarrays forum if you have specific
questions about how to build a particular version of opencoarrays. From our
side, we know from experience that the suggested version of opencoarrays
built with the suggested version of mpich works. Openmpi does not work.
Beyond that, we can only guess.
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I was able to delete the openmpi and then do a clean install and I was able
to get past the fpm test test_*, where all the tests ran. I do think the
build was successful this time.
Although while doing the fpm test bte_regression --runner="sh
test/3C-SiC/fpm_run_bte_caf.sh" test, the 3C-SiC zip file would not
download completely, some transfer error occurred,. Should I just manually
download the zip file and remove the curl step from the .sh script and run
the test?
Best Regards,
…On Tue, Jun 9, 2026 at 11:30 AM Nakib H. Protik ***@***.***> wrote:
No problem. We will try our best to help.
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Understood. Thank you very much for your prompt response.
Best Regards,
…On Tue, Jun 9, 2026 at 2:51 PM Nakib H. Protik ***@***.***> wrote:
Sorry, I didn't quite understand the question. If there is an issue
downloading, how would you download manually? What is the difference
between using the curl command from inside the script and outside?
Sometimes the database does not respond. Maybe you can try running the
script again.
Of course, you can download manually and run elphbolt by yourself. The
run_bte_caf.sh script is quite straightforward.
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I ran the fpm test bte_regression --runner="sh
test/3C-SiC/fpm_run_bte_caf.sh" test again. Everything seemed to work until
it hit the following error:
[Girilab2:872340:0:872340] rcache.c:427 Assertion `region->refcount
== 0' failed: region 0x9baddf0 0x9b85ac0..0x9b85b00 of ucp_rcache
[1781031894.870261] [Girilab2:872340:0] rcache.c:701 UCX WARN
ucp_rcache: destroying inuse region 0x9baddf0 [0x9b85ac0..0x9b85b00] g- rw
ref 1 md[0]=self md[1]=tcp md[4]=cma
The test run excited with:
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 872340 RUNNING AT Girilab2
= EXIT CODE: 134
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions
Error: Command:
`/usr/bin/mpiexec -n 2 ../build/caf_29BD3255CACF4C47/test/bte_regression`
failed to run.
I am attaching the test output file for reference.
Best Regards,
…On Tue, Jun 9, 2026 at 2:51 PM Nakib H. Protik ***@***.***> wrote:
Sorry, I didn't quite understand the question. If there is an issue
downloading, how would you download manually? What is the difference
between using the curl command from inside the script and outside?
Sometimes the database does not respond. Maybe you can try running the
script again.
Of course, you can download manually and run elphbolt by yourself. The
run_bte_caf.sh script is quite straightforward.
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Hi community,
I am currently at the step fpm test test_* step of installing and building elphbolt. Everything compiled properly and I got a message Project compiled successfully followed by the following message:
build/caf_CD2158BE3031447D/test/test_misc: error while loading shared libraries: libcaf_mpi.so.3: cannot open shared object file: No such file or directory
:failed command build/caf_CD2158BE3031447D/test/test_misc
run:Invalid command line
STOP 1
I also tried to run the command by adding the directory to libcaf_mpi.so.3 in the Opencoarrays folder, but that returned with the following message:
Project is up to date
build/caf_CD2158BE3031447D/test/test_misc: error while loading shared libraries: libcaf_mpi.so.3: cannot open shared object file: No such file or directory
:failed command build/caf_CD2158BE3031447D/test/test_misc
run:Invalid command line
STOP 1
I also made sure to check the test_misc.log file in the build/caf_CD2158BE3031447D/test folder, but the log is empty. Nothing is written on it. I know that I need to do another test step - fpm test bte_regression --runner="sh test/3C-SiC/fpm_run_bte_caf.sh", but I was not sure if I should proceed or not.
Any help with this is greatly appreciated.
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